5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole

C81H57N9O6 — CID 155141366

IUPAC5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(-n2c3ccccc3c3ncccc32)c(-n2c3ccc(OC)cc3c3cc(OC)ccc32)c(-n2c3ccccc3c3ncccc32)c(-n2c3ccc(OC)cc3c3cc(OC)ccc32)c1-n1c2ccccc2c2ncccc21
InChIInChI=1S/C81H57N9O6/c1-91-46-25-31-64-55(40-46)56-41-47(92-2)26-32-65(56)85(64)76-79(88-61-19-10-7-16-52(61)73-70(88)22-13-37-82-73)77(86-66-33-27-48(93-3)42-57(66)58-43-49(94-4)28-34-67(58)86)81(90-63-21-12-9-18-54(63)75-72(90)24-15-39-84-75)78(80(76)89-62-20-11-8-17-53(62)74-71(89)23-14-38-83-74)87-68-35-29-50(95-5)44-59(68)60-45-51(96-6)30-36-69(60)87/h7-45H,1-6H3
InChIKeyMZFOFGHNRIAAII-UHFFFAOYSA-N
MW1252.40 g/mol
LogP18.51
Rot. Bonds12

About 5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole

5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole (PubChem CID 155141366) has the molecular formula C81H57N9O6 and a molecular weight of 1252.40 g/mol. Its IUPAC name is 5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole
PubChem CID155141366
Molecular FormulaC81H57N9O6
Molecular Weight1252.40 g/mol
Exact Mass1251.44
IUPAC Name5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(-n2c3ccccc3c3ncccc32)c(-n2c3ccc(OC)cc3c3cc(OC)ccc32)c(-n2c3ccccc3c3ncccc32)c(-n2c3ccc(OC)cc3c3cc(OC)ccc32)c1-n1c2ccccc2c2ncccc21
InChIInChI=1S/C81H57N9O6/c1-91-46-25-31-64-55(40-46)56-41-47(92-2)26-32-65(56)85(64)76-79(88-61-19-10-7-16-52(61)73-70(88)22-13-37-82-73)77(86-66-33-27-48(93-3)42-57(66)58-43-49(94-4)28-34-67(58)86)81(90-63-21-12-9-18-54(63)75-72(90)24-15-39-84-75)78(80(76)89-62-20-11-8-17-53(62)74-71(89)23-14-38-83-74)87-68-35-29-50(95-5)44-59(68)60-45-51(96-6)30-36-69(60)87/h7-45H,1-6H3
InChIKeyMZFOFGHNRIAAII-UHFFFAOYSA-N
XLogP18.51
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.40
LogP ≤ 518.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Related Compounds

8-Methoxy-5-[9-(8-methoxypyrido[4,3-b]indol-5-yl)nonyl]pyrido[4,3-b]indole
CID 122186422
8-Methoxy-5-[9-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]-2-methylpyrido[4,3-b]indol-2-ium diiodide
CID 122186431
3-[(4-Methoxyphenyl)-[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methyl]-1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indole
CID 44583475
6-Methoxy-9-[8-(6-methoxy-2-methylpyrido[3,4-b]indol-2-ium-9-yl)octyl]-2-methylpyrido[3,4-b]indol-2-ium diiodide
CID 177660970
1-(2-Piperidin-1-ylethyl)-5-(trifluoromethoxy)indole;1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethoxy)indole;4-[2-[5-(trifluoromethoxy)indol-1-yl]ethyl]morpholine
CID 159858610
3,5-Di(carbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile;2,6-di(carbazol-9-yl)-3-pyridin-4-ylbenzonitrile;2,6-di(carbazol-9-yl)-4-pyridin-4-ylbenzonitrile;4-(3,6-dimethylcarbazol-9-yl)-5-(3-methoxy-6-methylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
CID 163865480
3,6-Dimethoxy-9-[2,3,5,6-tetra(carbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazole
CID 167107969
9-[4-[3,5-Bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole
CID 167107983
(E)-5-Methoxy-1-Methylindole-3-carboxyaldehyde oxime
CID 139058089
5,14,25-Trimethoxy-9,18,21-trimethyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene
CID 139186355
2-(4-Methoxyphenyl)-1-phenyl-1H-pyrrolo[3,2-b]pyridine
CID 139192068
3-Methoxypyrido[2',3':4,5]pyrrolo[1,2-f]phenanthridine
CID 139192364

Frequently Asked Questions

What is the IUPAC name of 5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole?
The IUPAC name of 5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole (CID 155141366) is 5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole.
What is the SMILES notation for 5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole?
The canonical SMILES for 5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(-n2c3ccccc3c3ncccc32)c(-n2c3ccc(OC)cc3c3cc(OC)ccc32)c(-n2c3ccccc3c3ncccc32)c(-n2c3ccc(OC)cc3c3cc(OC)ccc32)c1-n1c2ccccc2c2ncccc21.
What is the InChIKey of 5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole?
The InChIKey is MZFOFGHNRIAAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H57N9O6/c1-91-46-25-31-64-55(40-46)56-41-47(92-2)26-32-65(56)85(64)76-79(88-61-19-10-7-16-52(61)73-70(88)22-13-37-82-73)77(86-66-33-27-48(93-3)42-57(66)58-43-49(94-4)28-34-67(58)86)81(90-63-21-12-9-18-54(63)75-72(90)24-15-39-84-75)78(80(76)89-62-20-11-8-17-53(62)74-71(89)23-14-38-83-74)87-68-35-29-50(95-5)44-59(68)60-45-51(96-6)30-36-69(60)87/h7-45H,1-6H3.
What are the key properties of 5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole?
5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole has a molecular weight of 1252.40 g/mol, XLogP of 18.51, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4,6-tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole is sourced from PubChem (CID 155141366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).