5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

C59H50N2 — CID 167104334

IUPAC5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
SMILESC=C(/C=C\C=C/C)N(c1ccccc1)c1ccc2c(c1)C(C1=CC=CC(C)C1)(c1ccccc1)c1c-2c2ccccc2c2cc(N(c3ccccc3)C3C=CC=CC3)ccc12
InChIInChI=1S/C59H50N2/c1-4-5-10-23-43(3)60(46-27-13-7-14-28-46)50-36-38-54-56(41-50)59(44-24-11-6-12-25-44,45-26-21-22-42(2)39-45)58-53-37-35-49(40-55(53)51-33-19-20-34-52(51)57(54)58)61(47-29-15-8-16-30-47)48-31-17-9-18-32-48/h4-31,33-38,40-42,48H,3,32,39H2,1-2H3/b5-4-,23-10-
InChIKeyDQNCXLZWCPSJBI-AXKQKWLASA-N
MW787.06 g/mol
LogP15.64
Rot. Bonds10

About 5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (PubChem CID 167104334) has the molecular formula C59H50N2 and a molecular weight of 787.06 g/mol. Its IUPAC name is 5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

Molecular Properties

Compound Name5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
PubChem CID167104334
Molecular FormulaC59H50N2
Molecular Weight787.06 g/mol
Exact Mass786.40
IUPAC Name5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
SMILESC=C(/C=C\C=C/C)N(c1ccccc1)c1ccc2c(c1)C(C1=CC=CC(C)C1)(c1ccccc1)c1c-2c2ccccc2c2cc(N(c3ccccc3)C3C=CC=CC3)ccc12
InChIInChI=1S/C59H50N2/c1-4-5-10-23-43(3)60(46-27-13-7-14-28-46)50-36-38-54-56(41-50)59(44-24-11-6-12-25-44,45-26-21-22-42(2)39-45)58-53-37-35-49(40-55(53)51-33-19-20-34-52(51)57(54)58)61(47-29-15-8-16-30-47)48-31-17-9-18-32-48/h4-31,33-38,40-42,48H,3,32,39H2,1-2H3/b5-4-,23-10-
InChIKeyDQNCXLZWCPSJBI-AXKQKWLASA-N
XLogP15.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.06
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine with MolForge

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Related Compounds

5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 88594439
8-cyclohexa-1,3-dien-1-yl-5-N-cyclohexa-1,5-dien-1-yl-5-N,18-N,8-tri(cyclohexa-2,4-dien-1-yl)-18-N,21,21-triphenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 89104627
5-N,18-N-bis(4-methylphenyl)-5-N,18-N,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 88594459
6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene
CID 143932339
N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene
CID 145321587
CID 89104631
CID 89104631
3-N-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-3-N,9-N,9-N-triphenyl-5-[4-(N-phenylanilino)phenyl]indeno[2,1-b]carbazole-3,9-diamine
CID 90050746
6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
CID 89049797
N-cyclohexa-2,4-dien-1-yl-7'-[(E)-2-[4-(4,5-diphenylnaphthalen-1-yl)phenyl]ethenyl]-N-phenylspiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 89066703
5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine
CID 139396301
19-N-cyclohexa-2,4-dien-1-yl-9-N-(4-heptylphenyl)-12,12,22,22-tetramethyl-9-N,19-N-diphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
CID 130183972
18-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-N,5-N,18-N-tris(4-tert-butylphenyl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 167083428

Frequently Asked Questions

What is the IUPAC name of 5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The IUPAC name of 5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (CID 167104334) is 5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.
What is the SMILES notation for 5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The canonical SMILES for 5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is C=C(/C=C\C=C/C)N(c1ccccc1)c1ccc2c(c1)C(C1=CC=CC(C)C1)(c1ccccc1)c1c-2c2ccccc2c2cc(N(c3ccccc3)C3C=CC=CC3)ccc12.
What is the InChIKey of 5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The InChIKey is DQNCXLZWCPSJBI-AXKQKWLASA-N. The full InChI is InChI=1S/C59H50N2/c1-4-5-10-23-43(3)60(46-27-13-7-14-28-46)50-36-38-54-56(41-50)59(44-24-11-6-12-25-44,45-26-21-22-42(2)39-45)58-53-37-35-49(40-55(53)51-33-19-20-34-52(51)57(54)58)61(47-29-15-8-16-30-47)48-31-17-9-18-32-48/h4-31,33-38,40-42,48H,3,32,39H2,1-2H3/b5-4-,23-10-.
What are the key properties of 5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine has a molecular weight of 787.06 g/mol, XLogP of 15.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-cyclohexa-2,4-dien-1-yl-18-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-21-(5-methylcyclohexa-1,3-dien-1-yl)-5-N,18-N,21-triphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is sourced from PubChem (CID 167104334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).