14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine

C50H47N3 — CID 88996951

IUPAC14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
SMILESCC(C)c1ccc(Nc2c3ccccc3c(N(c3ccc(C(C)C)cc3)c3ccc4c(c3)C=CCN4)c3cc4c(cc23)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C50H47N3/c1-31(2)33-17-21-36(22-18-33)52-48-40-14-7-8-15-41(40)49(44-30-46-42(29-43(44)48)39-13-9-10-16-45(39)50(46,5)6)53(37-23-19-34(20-24-37)32(3)4)38-25-26-47-35(28-38)12-11-27-51-47/h7-26,28-32,51-52H,27H2,1-6H3
InChIKeyRUORMVPEBOHFGP-UHFFFAOYSA-N
MW689.95 g/mol
LogP14.20
Rot. Bonds7

About 14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine

14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine (PubChem CID 88996951) has the molecular formula C50H47N3 and a molecular weight of 689.95 g/mol. Its IUPAC name is 14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine.

Molecular Properties

Compound Name14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
PubChem CID88996951
Molecular FormulaC50H47N3
Molecular Weight689.95 g/mol
Exact Mass689.38
IUPAC Name14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
SMILESCC(C)c1ccc(Nc2c3ccccc3c(N(c3ccc(C(C)C)cc3)c3ccc4c(c3)C=CCN4)c3cc4c(cc23)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C50H47N3/c1-31(2)33-17-21-36(22-18-33)52-48-40-14-7-8-15-41(40)49(44-30-46-42(29-43(44)48)39-13-9-10-16-45(39)50(46,5)6)53(37-23-19-34(20-24-37)32(3)4)38-25-26-47-35(28-38)12-11-27-51-47/h7-26,28-32,51-52H,27H2,1-6H3
InChIKeyRUORMVPEBOHFGP-UHFFFAOYSA-N
XLogP14.20
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.95
LogP ≤ 514.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine with MolForge

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Related Compounds

9-N,10-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-2,6-dimethyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
CID 122663792
14-N,18-N,21-N-tri(isoquinolin-4-yl)-10,10-dimethyl-14-N,18-N,21-N-tris(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine
CID 88555617
10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
CID 88997003
14-N,21-N-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
CID 88555488
10,10-dimethyl-14-N,21-N-diphenyl-14-N,21-N-bis(9,9'-spirobi[fluorene]-2-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
CID 88555492
7-N,14-N,18-N,21-N-tetrakis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-N,14-N,18-N,21-N-tetraphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine
CID 88555720
12,12,20,20-tetramethyl-2-N,16-N-dinaphthalen-2-yl-2-N,16-N-diphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene-2,16-diamine
CID 89061931
14-N,18-N,21-N-tris(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-14-N,18-N,21-N-triphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine
CID 88555565
10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(4-propan-2-ylphenyl)-7-N,14-N,18-N,21-N-tetrapyridin-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine
CID 88555753
10,10-dimethyl-21-N-phenyl-7-N,14-N,18-N-tris(4-phenylphenyl)-7-N,18-N-bis(9,9'-spirobi[fluorene]-2-yl)-21-N-(9,9'-spirobi[fluorene]-4-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine
CID 88555713
23-N,30-N-bis(9,9-dimethylfluoren-2-yl)-19,19,34,34-tetramethyl-23-N,30-N-diphenyloctacyclo[16.16.0.03,16.04,9.010,15.020,33.022,31.024,29]tetratriaconta-1(18),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32-hexadecaene-23,30-diamine
CID 88951419
10,10-dimethyl-7-N,14-N,18-N,21-N-tetrakis(4-propan-2-ylphenyl)-7-N,14-N,18-N,21-N-tetra(quinolin-6-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine
CID 88555770

Frequently Asked Questions

What is the IUPAC name of 14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine?
The IUPAC name of 14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine (CID 88996951) is 14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine.
What is the SMILES notation for 14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine?
The canonical SMILES for 14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine is CC(C)c1ccc(Nc2c3ccccc3c(N(c3ccc(C(C)C)cc3)c3ccc4c(c3)C=CCN4)c3cc4c(cc23)-c2ccccc2C4(C)C)cc1.
What is the InChIKey of 14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine?
The InChIKey is RUORMVPEBOHFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47N3/c1-31(2)33-17-21-36(22-18-33)52-48-40-14-7-8-15-41(40)49(44-30-46-42(29-43(44)48)39-13-9-10-16-45(39)50(46,5)6)53(37-23-19-34(20-24-37)32(3)4)38-25-26-47-35(28-38)12-11-27-51-47/h7-26,28-32,51-52H,27H2,1-6H3.
What are the key properties of 14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine?
14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine has a molecular weight of 689.95 g/mol, XLogP of 14.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-N-(1,2-dihydroquinolin-6-yl)-10,10-dimethyl-14-N,21-N-bis(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine is sourced from PubChem (CID 88996951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).