9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene

C45H29N3 — CID 144906726

IUPAC9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
SMILESCc1cccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc4cc5c6ccccc6c6ccccc6n5c4cc32)c1
InChIInChI=1S/C45H29N3/c1-28-11-10-12-30(23-28)47-42-22-21-31(46-39-18-7-5-16-35(39)36-17-6-8-19-40(36)46)26-38(42)37-24-29-25-44-34-15-3-2-13-32(34)33-14-4-9-20-41(33)48(44)43(29)27-45(37)47/h2-27H,1H3
InChIKeyBFXWLNUBNVYAPY-UHFFFAOYSA-N
MW611.75 g/mol
LogP11.90
Rot. Bonds2

About 9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene

9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene (PubChem CID 144906726) has the molecular formula C45H29N3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
PubChem CID144906726
Molecular FormulaC45H29N3
Molecular Weight611.75 g/mol
Exact Mass611.24
IUPAC Name9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
SMILESCc1cccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc4cc5c6ccccc6c6ccccc6n5c4cc32)c1
InChIInChI=1S/C45H29N3/c1-28-11-10-12-30(23-28)47-42-22-21-31(46-39-18-7-5-16-35(39)36-17-6-8-19-40(36)46)26-38(42)37-24-29-25-44-34-15-3-2-13-32(34)33-14-4-9-20-41(33)48(44)43(29)27-45(37)47/h2-27H,1H3
InChIKeyBFXWLNUBNVYAPY-UHFFFAOYSA-N
XLogP11.90
TPSA14.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
CID 144906773
ethane;9-(3-methylphenyl)carbazole
CID 143904684
9-(3-carbazol-9-ylphenyl)-3-(2-methylcarbazol-9-yl)carbazole
CID 170201856
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
CID 118331077
2-carbazol-9-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 118504684
3-methyl-9-[3-(3-methylcarbazol-9-yl)phenyl]carbazole
CID 59399075
3-carbazol-9-yl-6-methyl-9-phenylcarbazole;2-(3-methylcarbazol-9-yl)-9-phenylcarbazole
CID 158584509
11-(6-carbazol-9-yl-2-pyridinyl)-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene
CID 118330824
9-(3-methylphenyl)-3,6-diphenylcarbazole;9-(3-methylphenyl)-3-phenylcarbazole
CID 162048953
3-carbazol-9-yl-9-[4-[4-(3-methylphenyl)phenyl]phenyl]carbazole
CID 170198467
5,7-di(triphenylen-2-yl)indolo[2,3-b]carbazole
CID 166009487
2-carbazol-9-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
CID 121274428

Frequently Asked Questions

What is the IUPAC name of 9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
The IUPAC name of 9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene (CID 144906726) is 9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene is Cc1cccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc4cc5c6ccccc6c6ccccc6n5c4cc32)c1.
What is the InChIKey of 9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
The InChIKey is BFXWLNUBNVYAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3/c1-28-11-10-12-30(23-28)47-42-22-21-31(46-39-18-7-5-16-35(39)36-17-6-8-19-40(36)46)26-38(42)37-24-29-25-44-34-15-3-2-13-32(34)33-14-4-9-20-41(33)48(44)43(29)27-45(37)47/h2-27H,1H3.
What are the key properties of 9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene has a molecular weight of 611.75 g/mol, XLogP of 11.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 144906726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).