5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole

C55H49N3O — CID 144601223

IUPAC5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole
SMILESCC(C)(C)C1=CC2c3c(ccc4c3oc3ccccc34)N(c3ccc4c(c3)C3(C)C=CC=CC3N4C3=CC4c5ccccc5N(c5ccccc5)C4(C)C=C3)C2(C)C=C1
InChIInChI=1S/C55H49N3O/c1-52(2,3)35-27-30-55(6)44(32-35)50-47(26-24-40-39-18-11-13-21-48(39)59-51(40)50)58(55)38-23-25-46-43(34-38)53(4)29-15-14-22-49(53)56(46)37-28-31-54(5)42(33-37)41-19-10-12-20-45(41)57(54)36-16-8-7-9-17-36/h7-34,42,44,49H,1-6H3
InChIKeyKQRAMPRWSCYCDU-UHFFFAOYSA-N
MW768.02 g/mol
LogP13.84
Rot. Bonds3

About 5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole

5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole (PubChem CID 144601223) has the molecular formula C55H49N3O and a molecular weight of 768.02 g/mol. Its IUPAC name is 5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole
PubChem CID144601223
Molecular FormulaC55H49N3O
Molecular Weight768.02 g/mol
Exact Mass767.39
IUPAC Name5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole
SMILESCC(C)(C)C1=CC2c3c(ccc4c3oc3ccccc34)N(c3ccc4c(c3)C3(C)C=CC=CC3N4C3=CC4c5ccccc5N(c5ccccc5)C4(C)C=C3)C2(C)C=C1
InChIInChI=1S/C55H49N3O/c1-52(2,3)35-27-30-55(6)44(32-35)50-47(26-24-40-39-18-11-13-21-48(39)59-51(40)50)58(55)38-23-25-46-43(34-38)53(4)29-15-14-22-49(53)56(46)37-28-31-54(5)42(33-37)41-19-10-12-20-45(41)57(54)36-16-8-7-9-17-36/h7-34,42,44,49H,1-6H3
InChIKeyKQRAMPRWSCYCDU-UHFFFAOYSA-N
XLogP13.84
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.02
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole
CID 165103646
12-[2-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163666254
2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 164959065
4b-methyl-9-phenyl-8aH-carbazol-3-amine
CID 129311124
9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-carbazol-9-ylcarbazole
CID 165037523
9-[3-(4b-methyl-8aH-carbazol-9-yl)-5-carbazol-9-ylphenyl]carbazole
CID 91518473
5-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(4b-methyl-8aH-carbazol-9-yl)phenyl]cyclohexa-1,5-diene-1-carbonitrile
CID 155299841
6-[8-(3-carbazol-9-ylphenyl)dibenzofuran-2-yl]-9a-methyl-9-phenyl-4aH-carbazole
CID 147834025
5-[4-[4-(4b-methyl-9-phenyl-8aH-carbazol-2-yl)-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]benzo[b]carbazole
CID 167043609
(20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 135191727
15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),3(11),5,7,12,17,19(27),20,22,24-decaen-10-amine
CID 146428729
3-[16-(4b-methyl-6,9-diphenyl-8aH-carbazol-3-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]-6,9-diphenylcarbazole
CID 163667096

Frequently Asked Questions

What is the IUPAC name of 5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole (CID 144601223) is 5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole is CC(C)(C)C1=CC2c3c(ccc4c3oc3ccccc34)N(c3ccc4c(c3)C3(C)C=CC=CC3N4C3=CC4c5ccccc5N(c5ccccc5)C4(C)C=C3)C2(C)C=C1.
What is the InChIKey of 5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole?
The InChIKey is KQRAMPRWSCYCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49N3O/c1-52(2,3)35-27-30-55(6)44(32-35)50-47(26-24-40-39-18-11-13-21-48(39)59-51(40)50)58(55)38-23-25-46-43(34-38)53(4)29-15-14-22-49(53)56(46)37-28-31-54(5)42(33-37)41-19-10-12-20-45(41)57(54)36-16-8-7-9-17-36/h7-34,42,44,49H,1-6H3.
What are the key properties of 5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole?
5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole has a molecular weight of 768.02 g/mol, XLogP of 13.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-4b-methyl-8aH-carbazol-3-yl]-2-tert-butyl-4a-methyl-12cH-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 144601223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).