12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole

C45H33N4O- — CID 145085216

IUPAC12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2ccc3c4ccc5c6ccccc6oc5c4n(-c4ccc(C5NC(c6ccccc6)[N-]C(c6ccccc6)N5)cc4)c3c2)cc1
InChIInChI=1S/C45H33N4O/c1-4-12-29(13-5-1)33-22-25-35-37-26-27-38-36-18-10-11-19-40(36)50-42(38)41(37)49(39(35)28-33)34-23-20-32(21-24-34)45-47-43(30-14-6-2-7-15-30)46-44(48-45)31-16-8-3-9-17-31/h1-28,43-45,47-48H/q-1
InChIKeyKDSRUFVPQSMHME-UHFFFAOYSA-N
MW645.79 g/mol
LogP11.31
Rot. Bonds5

About 12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole

12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole (PubChem CID 145085216) has the molecular formula C45H33N4O- and a molecular weight of 645.79 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole
PubChem CID145085216
Molecular FormulaC45H33N4O-
Molecular Weight645.79 g/mol
Exact Mass645.27
IUPAC Name12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2ccc3c4ccc5c6ccccc6oc5c4n(-c4ccc(C5NC(c6ccccc6)[N-]C(c6ccccc6)N5)cc4)c3c2)cc1
InChIInChI=1S/C45H33N4O/c1-4-12-29(13-5-1)33-22-25-35-37-26-27-38-36-18-10-11-19-40(36)50-42(38)41(37)49(39(35)28-33)34-23-20-32(21-24-34)45-47-43(30-14-6-2-7-15-30)46-44(48-45)31-16-8-3-9-17-31/h1-28,43-45,47-48H/q-1
InChIKeyKDSRUFVPQSMHME-UHFFFAOYSA-N
XLogP11.31
TPSA56.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.79
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[4-[4-[2-[4-[3-[9-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]phenyl]-7-phenylcarbazol-2-yl]phenyl]phenyl]-7-phenylcarbazol-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-b]carbazole
CID 167192720
15-(4-phenylphenyl)-12,18-dioxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 174350700
11-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-15-phenyl-18-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 126678107
12-[4-(4-carbazol-9-ylphenyl)phenyl]-2-[4-[11-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-b]carbazol-2-yl]phenyl]-9-phenyl-[1]benzofuro[2,3-a]carbazole
CID 167193369
12-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510073
12-(4-dibenzofuran-4-ylphenyl)-2,11-diphenylindolo[2,3-a]carbazole
CID 126580151
3-(5,7-diphenylindolo[2,3-b]carbazol-3-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 134223766
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole
CID 126580447
12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126580353
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510159
12-[4-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166509852
3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile
CID 146704842

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole (CID 145085216) is 12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2ccc3c4ccc5c6ccccc6oc5c4n(-c4ccc(C5NC(c6ccccc6)[N-]C(c6ccccc6)N5)cc4)c3c2)cc1.
What is the InChIKey of 12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole?
The InChIKey is KDSRUFVPQSMHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N4O/c1-4-12-29(13-5-1)33-22-25-35-37-26-27-38-36-18-10-11-19-40(36)50-42(38)41(37)49(39(35)28-33)34-23-20-32(21-24-34)45-47-43(30-14-6-2-7-15-30)46-44(48-45)31-16-8-3-9-17-31/h1-28,43-45,47-48H/q-1.
What are the key properties of 12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole?
12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole has a molecular weight of 645.79 g/mol, XLogP of 11.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 145085216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).