4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione

C115H105N5O5 — CID 159511675

IUPAC4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione
SMILESCC(C)CCn1c2cc3c(=O)c4ccc5ccccc5c4n(CCC(C)C)c3cc2c(=O)c2ccc3ccccc3c21.CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C=Cc2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)O1.CCn1c2ccccc2c2cc(C=Cc3ccc(-c4ccc(C=Cc5ccc6c(c5)c5ccccc5n6CC)cc4)cc3)ccc21
InChIInChI=1S/C44H36N2.C38H36N2O2.C33H33NO3/c1-3-45-41-11-7-5-9-37(41)39-29-33(21-27-43(39)45)15-13-31-17-23-35(24-18-31)36-25-19-32(20-26-36)14-16-34-22-28-44-40(30-34)38-10-6-8-12-42(38)46(44)4-2;1-23(2)17-19-39-33-21-32-34(22-31(33)37(41)29-15-13-25-9-5-7-11-27(25)35(29)39)40(20-18-24(3)4)36-28-12-8-6-10-26(28)14-16-30(36)38(32)42;1-20-16-22(28-30(35)24-8-6-7-9-25(24)31(28)36)19-23(37-20)11-10-21-17-26-29-27(18-21)33(4,5)13-15-34(29)14-12-32(26,2)3/h5-30H,3-4H2,1-2H3;5-16,21-24H,17-20H2,1-4H3;6-11,16-19H,12-15H2,1-5H3
InChIKeyMARJCMCRXUSHCM-UHFFFAOYSA-N
MW1637.13 g/mol
LogP28.03
Rot. Bonds15

About 4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione

4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione (PubChem CID 159511675) has the molecular formula C115H105N5O5 and a molecular weight of 1637.13 g/mol. Its IUPAC name is 4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione.

Molecular Properties

Compound Name4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione
PubChem CID159511675
Molecular FormulaC115H105N5O5
Molecular Weight1637.13 g/mol
Exact Mass1635.81
IUPAC Name4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione
SMILESCC(C)CCn1c2cc3c(=O)c4ccc5ccccc5c4n(CCC(C)C)c3cc2c(=O)c2ccc3ccccc3c21.CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C=Cc2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)O1.CCn1c2ccccc2c2cc(C=Cc3ccc(-c4ccc(C=Cc5ccc6c(c5)c5ccccc5n6CC)cc4)cc3)ccc21
InChIInChI=1S/C44H36N2.C38H36N2O2.C33H33NO3/c1-3-45-41-11-7-5-9-37(41)39-29-33(21-27-43(39)45)15-13-31-17-23-35(24-18-31)36-25-19-32(20-26-36)14-16-34-22-28-44-40(30-34)38-10-6-8-12-42(38)46(44)4-2;1-23(2)17-19-39-33-21-32-34(22-31(33)37(41)29-15-13-25-9-5-7-11-27(25)35(29)39)40(20-18-24(3)4)36-28-12-8-6-10-26(28)14-16-30(36)38(32)42;1-20-16-22(28-30(35)24-8-6-7-9-25(24)31(28)36)19-23(37-20)11-10-21-17-26-29-27(18-21)33(4,5)13-15-34(29)14-12-32(26,2)3/h5-30H,3-4H2,1-2H3;5-16,21-24H,17-20H2,1-4H3;6-11,16-19H,12-15H2,1-5H3
InChIKeyMARJCMCRXUSHCM-UHFFFAOYSA-N
XLogP28.03
TPSA100.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001637.13
LogP ≤ 528.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione with MolForge

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Related Compounds

4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-6-methylpyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione
CID 23386609
5,12-diethyl-2,9-dinaphthalen-1-ylquinolino[2,3-b]acridine-7,14-dione
CID 138622571
2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 89279316
(2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione
CID 23550569
2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione;2-[2-[2-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]-1-ethyl-6-methyl-4-pyridinylidene]indene-1,3-dione;3-[2-cyanoethyl-[4-[2-[4-(1,3-dioxoinden-2-ylidene)chromen-2-yl]ethenyl]naphthalen-1-yl]amino]propanenitrile;2-[2-[2-[4-(diethylamino)-2-methoxyphenyl]ethenyl]-6-methylthiopyran-4-ylidene]indene-1,3-dione;bis(2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione);2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione
CID 162180836
2-[(E)-2-[4-[3-[4-(2-carbazol-9-ylethenyl)phenyl]-5-[4-[(E)-2-carbazol-9-ylethenyl]phenyl]phenyl]phenyl]ethenyl]-9-ethylcarbazole
CID 118404920
9-ethyl-3-[(E)-2-[6-[4-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]-3-pyridinyl]ethenyl]carbazole
CID 126628470
(2E)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile
CID 59918809
7-[2-(6-tert-butyl-4-propylidenepyran-2-yl)ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 172747551
1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole
CID 161385391
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 118403597
9-ethyl-3-[2-[4-(2-pyridin-4-ylethenyl)phenyl]ethenyl]carbazole
CID 71403116

Frequently Asked Questions

What is the IUPAC name of 4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione?
The IUPAC name of 4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione (CID 159511675) is 4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione.
What is the SMILES notation for 4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione?
The canonical SMILES for 4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione is CC(C)CCn1c2cc3c(=O)c4ccc5ccccc5c4n(CCC(C)C)c3cc2c(=O)c2ccc3ccccc3c21.CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C=Cc2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)O1.CCn1c2ccccc2c2cc(C=Cc3ccc(-c4ccc(C=Cc5ccc6c(c5)c5ccccc5n6CC)cc4)cc3)ccc21.
What is the InChIKey of 4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione?
The InChIKey is MARJCMCRXUSHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N2.C38H36N2O2.C33H33NO3/c1-3-45-41-11-7-5-9-37(41)39-29-33(21-27-43(39)45)15-13-31-17-23-35(24-18-31)36-25-19-32(20-26-36)14-16-34-22-28-44-40(30-34)38-10-6-8-12-42(38)46(44)4-2;1-23(2)17-19-39-33-21-32-34(22-31(33)37(41)29-15-13-25-9-5-7-11-27(25)35(29)39)40(20-18-24(3)4)36-28-12-8-6-10-26(28)14-16-30(36)38(32)42;1-20-16-22(28-30(35)24-8-6-7-9-25(24)31(28)36)19-23(37-20)11-10-21-17-26-29-27(18-21)33(4,5)13-15-34(29)14-12-32(26,2)3/h5-30H,3-4H2,1-2H3;5-16,21-24H,17-20H2,1-4H3;6-11,16-19H,12-15H2,1-5H3.
What are the key properties of 4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione?
4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione has a molecular weight of 1637.13 g/mol, XLogP of 28.03, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19-bis(3-methylbutyl)-4,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),5(14),6,8,10,12,17,20(29),21,23,25,27-tridecaene-15,30-dione;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole;2-[2-methyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]indene-1,3-dione is sourced from PubChem (CID 159511675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).