9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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

C52H31N7 — CID 170533107

IUPAC9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccccc43)n2)c1
InChIInChI=1S/C52H31N7/c1-53-34-28-29-45(58-44-27-15-11-23-39(44)49-47(58)31-30-46-48(49)38-22-10-14-26-43(38)57(46)35-18-6-3-7-19-35)40(32-34)51-54-50(33-16-4-2-5-17-33)55-52(56-51)59-41-24-12-8-20-36(41)37-21-9-13-25-42(37)59/h2-32H
InChIKeyCFTVDISEXYELNS-UHFFFAOYSA-N
MW753.87 g/mol
LogP13.05
Rot. Bonds5

About 9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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

9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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 (PubChem CID 170533107) has the molecular formula C52H31N7 and a molecular weight of 753.87 g/mol. Its IUPAC name is 9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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.

Molecular Properties

Compound Name9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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
PubChem CID170533107
Molecular FormulaC52H31N7
Molecular Weight753.87 g/mol
Exact Mass753.26
IUPAC Name9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccccc43)n2)c1
InChIInChI=1S/C52H31N7/c1-53-34-28-29-45(58-44-27-15-11-23-39(44)49-47(58)31-30-46-48(49)38-22-10-14-26-43(38)57(46)35-18-6-3-7-19-35)40(32-34)51-54-50(33-16-4-2-5-17-33)55-52(56-51)59-41-24-12-8-20-36(41)37-21-9-13-25-42(37)59/h2-32H
InChIKeyCFTVDISEXYELNS-UHFFFAOYSA-N
XLogP13.05
TPSA57.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.87
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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 with MolForge

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Related Compounds

12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole
CID 170533192
3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazole
CID 154602990
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(4-isocyanophenyl)-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 166592078
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]carbazole
CID 170664788
14-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170533137
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 153432171
5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[5-(3-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 153432206
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanocarbazol-9-yl)phenyl]-9-phenylcarbazole
CID 155628228
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155628253
3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 123503758
9-[4-[4-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-phenylcarbazole
CID 147194061
14-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,9-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 155153308

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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?
The IUPAC name of 9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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 170533107) is 9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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.
What is the SMILES notation for 9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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?
The canonical SMILES for 9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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 is [C-]#[N+]c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccccc43)n2)c1.
What is the InChIKey of 9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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?
The InChIKey is CFTVDISEXYELNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N7/c1-53-34-28-29-45(58-44-27-15-11-23-39(44)49-47(58)31-30-46-48(49)38-22-10-14-26-43(38)57(46)35-18-6-3-7-19-35)40(32-34)51-54-50(33-16-4-2-5-17-33)55-52(56-51)59-41-24-12-8-20-36(41)37-21-9-13-25-42(37)59/h2-32H.
What are the key properties of 9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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?
9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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 has a molecular weight of 753.87 g/mol, XLogP of 13.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-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 is sourced from PubChem (CID 170533107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).