21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C55H40N2 — CID 123247032

IUPAC21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESC1=CCCC(N2c3ccccc3C(c3ccccc3)(C3C=CC=CC3)c3cc4c(cc32)c2ccccc2n4-c2ccc3c4ccccc4c4ccccc4c3c2)=C1
InChIInChI=1S/C55H40N2/c1-4-18-37(19-5-1)55(38-20-6-2-7-21-38)49-29-15-17-31-52(49)56(39-22-8-3-9-23-39)54-35-48-46-28-14-16-30-51(46)57(53(48)36-50(54)55)40-32-33-45-43-26-11-10-24-41(43)42-25-12-13-27-44(42)47(45)34-40/h1-8,10-20,22,24-36,38H,9,21,23H2
InChIKeyNMYSMQWHEXUEIQ-UHFFFAOYSA-N
MW728.94 g/mol
LogP14.40
Rot. Bonds4

About 21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 123247032) has the molecular formula C55H40N2 and a molecular weight of 728.94 g/mol. Its IUPAC name is 21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID123247032
Molecular FormulaC55H40N2
Molecular Weight728.94 g/mol
Exact Mass728.32
IUPAC Name21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESC1=CCCC(N2c3ccccc3C(c3ccccc3)(C3C=CC=CC3)c3cc4c(cc32)c2ccccc2n4-c2ccc3c4ccccc4c4ccccc4c3c2)=C1
InChIInChI=1S/C55H40N2/c1-4-18-37(19-5-1)55(38-20-6-2-7-21-38)49-29-15-17-31-52(49)56(39-22-8-3-9-23-39)54-35-48-46-28-14-16-30-51(46)57(53(48)36-50(54)55)40-32-33-45-43-26-11-10-24-41(43)42-25-12-13-27-44(42)47(45)34-40/h1-8,10-20,22,24-36,38H,9,21,23H2
InChIKeyNMYSMQWHEXUEIQ-UHFFFAOYSA-N
XLogP14.40
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.94
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Related Compounds

9-cyclohexa-1,3-dien-1-yl-9-cyclohexa-2,4-dien-1-yl-10-[3-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]acridine
CID 139333838
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
9-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134442711
10-cyclohexa-2,4-dien-1-yl-10-phenyl-3-(12-phenyl-3,4-dihydroindolo[3,2-c]carbazol-5-yl)anthracen-9-one
CID 142288765
5,11-di(triphenylen-2-yl)indolo[3,2-b]carbazole
CID 166009559
5-[6-(11-cyclohexa-2,4-dien-1-yl-11-phenylindeno[1,2-b]carbazol-5-yl)-2-phenylpyrimidin-4-yl]-11,11-diphenylindeno[1,2-b]carbazole
CID 134447579
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole
CID 145077522
9-cyclohexa-2,4-dien-1-yl-N-[2-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]phenyl]phenyl]-N,9-diphenylfluoren-2-amine
CID 118462727
N-[2-(1-cyclohexa-2,4-dien-1-yl-13-phenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaenyl)phenyl]-N,9-diphenylcarbazol-2-amine
CID 146413755
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
2-carbazol-9-yl-10-[7-(2-carbazol-9-yl-9,9-dimethylacridin-10-yl)triphenylen-2-yl]-9,9-dimethylacridine
CID 144799051

Frequently Asked Questions

What is the IUPAC name of 21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 123247032) is 21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is C1=CCCC(N2c3ccccc3C(c3ccccc3)(C3C=CC=CC3)c3cc4c(cc32)c2ccccc2n4-c2ccc3c4ccccc4c4ccccc4c3c2)=C1.
What is the InChIKey of 21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is NMYSMQWHEXUEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2/c1-4-18-37(19-5-1)55(38-20-6-2-7-21-38)49-29-15-17-31-52(49)56(39-22-8-3-9-23-39)54-35-48-46-28-14-16-30-51(46)57(53(48)36-50(54)55)40-32-33-45-43-26-11-10-24-41(43)42-25-12-13-27-44(42)47(45)34-40/h1-8,10-20,22,24-36,38H,9,21,23H2.
What are the key properties of 21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 728.94 g/mol, XLogP of 14.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-14-phenyl-10-triphenylen-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 123247032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).