20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene

C45H29N5 — CID 177285032

IUPAC20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1c1c([2H])c([2H])c([2H])c([2H])c1n(-c1nc(-c3ccccc3)nc(-n3c4ccccc4c4ccccc43)n1)c1c([2H])c([2H])c([2H])c([2H])c21
InChIInChI=1S/C45H29N5/c1-2-16-30(17-3-1)43-46-44(48-45(47-43)50-41-28-14-10-24-37(41)38-25-11-15-29-42(38)50)49-39-26-12-8-22-35(39)33-20-6-4-18-31(33)32-19-5-7-21-34(32)36-23-9-13-27-40(36)49/h1-29H/i4D,5D,6D,7D,8D,9D,12D,13D,18D,19D,20D,21D,22D,23D,26D,27D
InChIKeyRHEKDHAXWFODDQ-BBJYNUFGSA-N
MW655.86 g/mol
LogP11.16
Rot. Bonds3

About 20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene

20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene (PubChem CID 177285032) has the molecular formula C45H29N5 and a molecular weight of 655.86 g/mol. Its IUPAC name is 20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene.

Molecular Properties

Compound Name20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
PubChem CID177285032
Molecular FormulaC45H29N5
Molecular Weight655.86 g/mol
Exact Mass655.34
IUPAC Name20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1c1c([2H])c([2H])c([2H])c([2H])c1n(-c1nc(-c3ccccc3)nc(-n3c4ccccc4c4ccccc43)n1)c1c([2H])c([2H])c([2H])c([2H])c21
InChIInChI=1S/C45H29N5/c1-2-16-30(17-3-1)43-46-44(48-45(47-43)50-41-28-14-10-24-37(41)38-25-11-15-29-42(38)50)49-39-26-12-8-22-35(39)33-20-6-4-18-31(33)32-19-5-7-21-34(32)36-23-9-13-27-40(36)49/h1-29H/i4D,5D,6D,7D,8D,9D,12D,13D,18D,19D,20D,21D,22D,23D,26D,27D
InChIKeyRHEKDHAXWFODDQ-BBJYNUFGSA-N
XLogP11.16
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.86
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene with MolForge

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Related Compounds

1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 177268201
1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 177267965
1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[3-phenyl-5-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 177267955
9-[4-[4-(3-carbazol-9-yl-2,4,5,6-tetradeuteriophenyl)-2,3,5,6-tetradeuteriophenyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 171467810
1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,5-tetradeuterio-6-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 164788520
9-[2-[4-carbazol-9-yl-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 171578328
9-[2-[4,6-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 171578315
9-[2-[4,6-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 171578357
1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[3-phenyl-5-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 177267779
9-[4-(2-carbazol-9-yl-5-phenylphenyl)-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 171578367
1,2,3,4-tetradeuterio-7-(3,5-diphenylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 177275500
1,2,3,4,5,6,7,8-octadeuterio-9-[4-[1,2,3,4,5,6,7-heptadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 177267921

Frequently Asked Questions

What is the IUPAC name of 20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The IUPAC name of 20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene (CID 177285032) is 20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene.
What is the SMILES notation for 20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The canonical SMILES for 20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1c1c([2H])c([2H])c([2H])c([2H])c1n(-c1nc(-c3ccccc3)nc(-n3c4ccccc4c4ccccc43)n1)c1c([2H])c([2H])c([2H])c([2H])c21.
What is the InChIKey of 20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The InChIKey is RHEKDHAXWFODDQ-BBJYNUFGSA-N. The full InChI is InChI=1S/C45H29N5/c1-2-16-30(17-3-1)43-46-44(48-45(47-43)50-41-28-14-10-24-37(41)38-25-11-15-29-42(38)50)49-39-26-12-8-22-35(39)33-20-6-4-18-31(33)32-19-5-7-21-34(32)36-23-9-13-27-40(36)49/h1-29H/i4D,5D,6D,7D,8D,9D,12D,13D,18D,19D,20D,21D,22D,23D,26D,27D.
What are the key properties of 20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene has a molecular weight of 655.86 g/mol, XLogP of 11.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-3,4,5,6,9,10,11,12,15,16,17,18,22,23,24,25-hexadecadeuterio-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene is sourced from PubChem (CID 177285032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).