buta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene

C52H48N2 — CID 143948984

IUPACbuta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene
SMILESC/C=C\c1cc(-c2cc3ccc4c5ccc6c(ccc7cc(-c8ccc9ccccc9c8)n(C)c76)c5ccc4c3n2C)ccc1CC.C=CC.C=CC=C
InChIInChI=1S/C45H36N2.C4H6.C3H6/c1-5-9-30-24-32(14-12-28(30)6-2)42-26-34-16-18-38-36-21-23-41-39(37(36)20-22-40(38)44(34)46(42)3)19-17-35-27-43(47(4)45(35)41)33-15-13-29-10-7-8-11-31(29)25-33;1-3-4-2;1-3-2/h5,7-27H,6H2,1-4H3;3-4H,1-2H2;3H,1H2,2H3/b9-5-;;
InChIKeyIHTXXKVRGSDOBK-XDYVNXDCSA-N
MW700.97 g/mol
LogP14.76
Rot. Bonds5

About buta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene

buta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene (PubChem CID 143948984) has the molecular formula C52H48N2 and a molecular weight of 700.97 g/mol. Its IUPAC name is buta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene.

Molecular Properties

Compound Namebuta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene
PubChem CID143948984
Molecular FormulaC52H48N2
Molecular Weight700.97 g/mol
Exact Mass700.38
IUPAC Namebuta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene
SMILESC/C=C\c1cc(-c2cc3ccc4c5ccc6c(ccc7cc(-c8ccc9ccccc9c8)n(C)c76)c5ccc4c3n2C)ccc1CC.C=CC.C=CC=C
InChIInChI=1S/C45H36N2.C4H6.C3H6/c1-5-9-30-24-32(14-12-28(30)6-2)42-26-34-16-18-38-36-21-23-41-39(37(36)20-22-40(38)44(34)46(42)3)19-17-35-27-43(47(4)45(35)41)33-15-13-29-10-7-8-11-31(29)25-33;1-3-4-2;1-3-2/h5,7-27H,6H2,1-4H3;3-4H,1-2H2;3H,1H2,2H3/b9-5-;;
InChIKeyIHTXXKVRGSDOBK-XDYVNXDCSA-N
XLogP14.76
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.97
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze buta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene with MolForge

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Related Compounds

buta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene
CID 143743719
ethane;2-naphthalen-2-ylnaphthalene;bis(prop-1-ene)
CID 144938631
10-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-2-(4-methylphenyl)-9-naphthalen-2-ylanthracene
CID 145000887
9-[3-ethenyl-4-naphthalen-2-yl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene
CID 143595046
1-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-ethenyl-3-[(Z)-prop-1-enyl]benzo[g]indole
CID 154985375
2-ethyl-6-methyl-1-[(Z)-prop-1-enyl]naphthalene
CID 144639812
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline
CID 144775720
1,2-bis[(E)-prop-1-enyl]naphthalene
CID 19743380
4-(2-naphthalen-2-ylindol-1-yl)butan-2-one
CID 11370420
8-[9-methyl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole;(3Z)-penta-1,3-diene
CID 144919690
ethane;4-naphthalen-2-ylaniline;prop-1-ene
CID 145312998
7-prop-1-enyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 123861336

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene?
The IUPAC name of buta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene (CID 143948984) is buta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene.
What is the SMILES notation for buta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene?
The canonical SMILES for buta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene is C/C=C\c1cc(-c2cc3ccc4c5ccc6c(ccc7cc(-c8ccc9ccccc9c8)n(C)c76)c5ccc4c3n2C)ccc1CC.C=CC.C=CC=C.
What is the InChIKey of buta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene?
The InChIKey is IHTXXKVRGSDOBK-XDYVNXDCSA-N. The full InChI is InChI=1S/C45H36N2.C4H6.C3H6/c1-5-9-30-24-32(14-12-28(30)6-2)42-26-34-16-18-38-36-21-23-41-39(37(36)20-22-40(38)44(34)46(42)3)19-17-35-27-43(47(4)45(35)41)33-15-13-29-10-7-8-11-31(29)25-33;1-3-4-2;1-3-2/h5,7-27H,6H2,1-4H3;3-4H,1-2H2;3H,1H2,2H3/b9-5-;;.
What are the key properties of buta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene?
buta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene has a molecular weight of 700.97 g/mol, XLogP of 14.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;7-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-8,20-dimethyl-19-naphthalen-2-yl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene;prop-1-ene is sourced from PubChem (CID 143948984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).