12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C57H35N5 — CID 155789244

IUPAC12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(-c3nc(-c4cccc(N5c6ccc7ccccc7c6-c6cccc7cccc5c67)c4)nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)n3)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C57H35N5/c1-2-19-43(20-3-1)61-49-25-9-8-23-46(49)48-35-42(30-31-50(48)61)57-59-55(58-56(60-57)41-28-27-36-13-4-5-15-39(36)33-41)40-18-10-21-44(34-40)62-51-26-12-17-38-16-11-24-47(53(38)51)54-45-22-7-6-14-37(45)29-32-52(54)62/h1-35H/i4D,5D,13D,15D,27D,28D,33D
InChIKeyYXEJQCZTSQEKIF-XOQCIFSGSA-N
MW796.98 g/mol
LogP14.88
Rot. Bonds5

About 12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 155789244) has the molecular formula C57H35N5 and a molecular weight of 796.98 g/mol. Its IUPAC name is 12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

Compound Name12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
PubChem CID155789244
Molecular FormulaC57H35N5
Molecular Weight796.98 g/mol
Exact Mass796.33
IUPAC Name12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(-c3nc(-c4cccc(N5c6ccc7ccccc7c6-c6cccc7cccc5c67)c4)nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)n3)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C57H35N5/c1-2-19-43(20-3-1)61-49-25-9-8-23-46(49)48-35-42(30-31-50(48)61)57-59-55(58-56(60-57)41-28-27-36-13-4-5-15-39(36)33-41)40-18-10-21-44(34-40)62-51-26-12-17-38-16-11-24-47(53(38)51)54-45-22-7-6-14-37(45)29-32-52(54)62/h1-35H/i4D,5D,13D,15D,27D,28D,33D
InChIKeyYXEJQCZTSQEKIF-XOQCIFSGSA-N
XLogP14.88
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.98
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene with MolForge

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Related Compounds

12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155788905
12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 155788718
12-[3-[4-[2-methyl-3-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 158271052
2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 155788765
12-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118449206
3-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[4-[3-[8-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177283369
3-[4-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 167378833
7-[3-[4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[c]carbazole
CID 166915910
3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 90211376
N,N-diphenyl-4-[3-[16-(9-phenylcarbazol-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-12-yl]phenyl]aniline
CID 129133935
3-[4-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 167410883
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-5-(9-phenylcarbazol-3-yl)carbazole
CID 134597683

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The IUPAC name of 12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 155789244) is 12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.
What is the SMILES notation for 12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The canonical SMILES for 12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is [2H]c1c([2H])c([2H])c2c([2H])c(-c3nc(-c4cccc(N5c6ccc7ccccc7c6-c6cccc7cccc5c67)c4)nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)n3)c([2H])c([2H])c2c1[2H].
What is the InChIKey of 12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The InChIKey is YXEJQCZTSQEKIF-XOQCIFSGSA-N. The full InChI is InChI=1S/C57H35N5/c1-2-19-43(20-3-1)61-49-25-9-8-23-46(49)48-35-42(30-31-50(48)61)57-59-55(58-56(60-57)41-28-27-36-13-4-5-15-39(36)33-41)40-18-10-21-44(34-40)62-51-26-12-17-38-16-11-24-47(53(38)51)54-45-22-7-6-14-37(45)29-32-52(54)62/h1-35H/i4D,5D,13D,15D,27D,28D,33D.
What are the key properties of 12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 796.98 g/mol, XLogP of 14.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 155789244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).