2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile

C85H45N5O4 — CID 170001407

IUPAC2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc4c5ccccc5oc4c3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2)c(-n2c3ccc4c5ccccc5oc4c3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C85H45N5O4/c86-46-60-78(87-61-30-12-4-22-48(61)49-23-5-13-31-62(49)87)80(89-65-42-38-56-52-26-8-16-34-69(52)91-82(56)74(65)75-66(89)43-39-57-53-27-9-17-35-70(53)92-83(57)75)73(47-20-2-1-3-21-47)81(79(60)88-63-32-14-6-24-50(63)51-25-7-15-33-64(51)88)90-67-44-40-58-54-28-10-18-36-71(54)93-84(58)76(67)77-68(90)45-41-59-55-29-11-19-37-72(55)94-85(59)77/h1-45H
InChIKeyRKOANIOJNQBZCO-UHFFFAOYSA-N
MW1200.33 g/mol
LogP23.21
Rot. Bonds5

About 2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile

2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile (PubChem CID 170001407) has the molecular formula C85H45N5O4 and a molecular weight of 1200.33 g/mol. Its IUPAC name is 2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile.

Molecular Properties

Compound Name2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile
PubChem CID170001407
Molecular FormulaC85H45N5O4
Molecular Weight1200.33 g/mol
Exact Mass1199.35
IUPAC Name2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc4c5ccccc5oc4c3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2)c(-n2c3ccc4c5ccccc5oc4c3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C85H45N5O4/c86-46-60-78(87-61-30-12-4-22-48(61)49-23-5-13-31-62(49)87)80(89-65-42-38-56-52-26-8-16-34-69(52)91-82(56)74(65)75-66(89)43-39-57-53-27-9-17-35-70(53)92-83(57)75)73(47-20-2-1-3-21-47)81(79(60)88-63-32-14-6-24-50(63)51-25-7-15-33-64(51)88)90-67-44-40-58-54-28-10-18-36-71(54)93-84(58)76(67)77-68(90)45-41-59-55-29-11-19-37-72(55)94-85(59)77/h1-45H
InChIKeyRKOANIOJNQBZCO-UHFFFAOYSA-N
XLogP23.21
TPSA96.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001200.33
LogP ≤ 523.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile with MolForge

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Related Compounds

2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 170670798
3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile
CID 170001456
CID 174169927
CID 174169927
3,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(dibenzofuran-2-yl)benzonitrile
CID 139441514
2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 146325275
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaen-14-yl)benzene-1,3-dicarbonitrile
CID 146562447
3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680049
5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile
CID 146562458
2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167208960
4,6-di(carbazol-9-yl)-5-(4-methylphenyl)-2-(23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,9,14,16(24),17,19,21-decaen-12-yl)benzene-1,3-dicarbonitrile
CID 146562018
5-[2,3,5,6-tetra(carbazol-9-yl)-4-(3-methylphenyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 165061618
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874

Frequently Asked Questions

What is the IUPAC name of 2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile?
The IUPAC name of 2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile (CID 170001407) is 2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile.
What is the SMILES notation for 2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile?
The canonical SMILES for 2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc4c5ccccc5oc4c3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2)c(-n2c3ccc4c5ccccc5oc4c3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile?
The InChIKey is RKOANIOJNQBZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H45N5O4/c86-46-60-78(87-61-30-12-4-22-48(61)49-23-5-13-31-62(49)87)80(89-65-42-38-56-52-26-8-16-34-69(52)91-82(56)74(65)75-66(89)43-39-57-53-27-9-17-35-70(53)92-83(57)75)73(47-20-2-1-3-21-47)81(79(60)88-63-32-14-6-24-50(63)51-25-7-15-33-64(51)88)90-67-44-40-58-54-28-10-18-36-71(54)93-84(58)76(67)77-68(90)45-41-59-55-29-11-19-37-72(55)94-85(59)77/h1-45H.
What are the key properties of 2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile?
2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile has a molecular weight of 1200.33 g/mol, XLogP of 23.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile is sourced from PubChem (CID 170001407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).