16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene

C59H46N4 — CID 163642587

IUPAC16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene
SMILESCC1C=C(n2c3ccccc3c3cc(C4C=Cc5c(c6ccccc6n5-c5cc6c7c(c5)c5c(n7C7Nc8ccccc8C(c8ccccc8)=C67)=CCC(C)C=5)C4)ccc32)C=CC1
InChIInChI=1S/C59H46N4/c1-35-13-12-16-40(29-35)61-51-21-10-7-17-42(51)46-31-38(24-27-53(46)61)39-25-28-54-47(32-39)43-18-8-11-22-52(43)62(54)41-33-48-45-30-36(2)23-26-55(45)63-58(48)49(34-41)57-56(37-14-4-3-5-15-37)44-19-6-9-20-50(44)60-59(57)63/h3-12,14-22,24-31,33-36,39,59-60H,13,23,32H2,1-2H3
InChIKeyIFNPDLSDWZGSJE-UHFFFAOYSA-N
MW811.05 g/mol
LogP12.98
Rot. Bonds4

About 16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene

16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene (PubChem CID 163642587) has the molecular formula C59H46N4 and a molecular weight of 811.05 g/mol. Its IUPAC name is 16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene.

Molecular Properties

Compound Name16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene
PubChem CID163642587
Molecular FormulaC59H46N4
Molecular Weight811.05 g/mol
Exact Mass810.37
IUPAC Name16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene
SMILESCC1C=C(n2c3ccccc3c3cc(C4C=Cc5c(c6ccccc6n5-c5cc6c7c(c5)c5c(n7C7Nc8ccccc8C(c8ccccc8)=C67)=CCC(C)C=5)C4)ccc32)C=CC1
InChIInChI=1S/C59H46N4/c1-35-13-12-16-40(29-35)61-51-21-10-7-17-42(51)46-31-38(24-27-53(46)61)39-25-28-54-47(32-39)43-18-8-11-22-52(43)62(54)41-33-48-45-30-36(2)23-26-55(45)63-58(48)49(34-41)57-56(37-14-4-3-5-15-37)44-19-6-9-20-50(44)60-59(57)63/h3-12,14-22,24-31,33-36,39,59-60H,13,23,32H2,1-2H3
InChIKeyIFNPDLSDWZGSJE-UHFFFAOYSA-N
XLogP12.98
TPSA26.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.05
LogP ≤ 512.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene with MolForge

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Related Compounds

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N-[4-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
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Frequently Asked Questions

What is the IUPAC name of 16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene?
The IUPAC name of 16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene (CID 163642587) is 16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene.
What is the SMILES notation for 16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene?
The canonical SMILES for 16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene is CC1C=C(n2c3ccccc3c3cc(C4C=Cc5c(c6ccccc6n5-c5cc6c7c(c5)c5c(n7C7Nc8ccccc8C(c8ccccc8)=C67)=CCC(C)C=5)C4)ccc32)C=CC1.
What is the InChIKey of 16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene?
The InChIKey is IFNPDLSDWZGSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46N4/c1-35-13-12-16-40(29-35)61-51-21-10-7-17-42(51)46-31-38(24-27-53(46)61)39-25-28-54-47(32-39)43-18-8-11-22-52(43)62(54)41-33-48-45-30-36(2)23-26-55(45)63-58(48)49(34-41)57-56(37-14-4-3-5-15-37)44-19-6-9-20-50(44)60-59(57)63/h3-12,14-22,24-31,33-36,39,59-60H,13,23,32H2,1-2H3.
What are the key properties of 16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene?
16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene has a molecular weight of 811.05 g/mol, XLogP of 12.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-21-[3-[9-(3-methylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]-3,4-dihydrocarbazol-9-yl]-3-phenyl-10,12-diazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,13,17,19(23),20-nonaene is sourced from PubChem (CID 163642587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).