4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine

C58H38N4O — CID 168783652

IUPAC4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=Cc2oc3c(-c4cc(-c5ccccc5)c(-n5c6ccccc6c6cc7c8ccccc8n(-c8ccccc8)c7cc65)c(-c5ccccc5)c4)nc(-c4ccccc4)nc3c2CC1
InChIInChI=1S/C58H38N4O/c1-5-19-37(20-6-1)45-33-40(54-57-55(44-29-15-18-32-53(44)63-57)60-58(59-54)39-23-9-3-10-24-39)34-46(38-21-7-2-8-22-38)56(45)62-50-31-17-14-28-43(50)48-35-47-42-27-13-16-30-49(42)61(51(47)36-52(48)62)41-25-11-4-12-26-41/h1-14,16-28,30-36H,15,29H2
InChIKeyVAHVSEGLNOQBTJ-UHFFFAOYSA-N
MW806.97 g/mol
LogP15.04
Rot. Bonds6

About 4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine

4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 168783652) has the molecular formula C58H38N4O and a molecular weight of 806.97 g/mol. Its IUPAC name is 4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine
PubChem CID168783652
Molecular FormulaC58H38N4O
Molecular Weight806.97 g/mol
Exact Mass806.30
IUPAC Name4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=Cc2oc3c(-c4cc(-c5ccccc5)c(-n5c6ccccc6c6cc7c8ccccc8n(-c8ccccc8)c7cc65)c(-c5ccccc5)c4)nc(-c4ccccc4)nc3c2CC1
InChIInChI=1S/C58H38N4O/c1-5-19-37(20-6-1)45-33-40(54-57-55(44-29-15-18-32-53(44)63-57)60-58(59-54)39-23-9-3-10-24-39)34-46(38-21-7-2-8-22-38)56(45)62-50-31-17-14-28-43(50)48-35-47-42-27-13-16-30-49(42)61(51(47)36-52(48)62)41-25-11-4-12-26-41/h1-14,16-28,30-36H,15,29H2
InChIKeyVAHVSEGLNOQBTJ-UHFFFAOYSA-N
XLogP15.04
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.97
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2,6-diphenyl-4-(2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 168783937
4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146281158
11-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-b]carbazole
CID 146280406
4-[4-(3,6-dimethylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146281079
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5,7-diphenylindolo[2,3-b]carbazole
CID 118020105
9-(3-anthracen-9-ylphenyl)-3-(8,9-dihydrodibenzofuran-4-yl)carbazole
CID 87171652
3-carbazol-9-yl-6-(1,2-dihydrocarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole
CID 168748082
5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 171771502
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163455374
24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 146280907
5-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 155447657
24-[2,6-diphenyl-4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-11,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-5-phenyl-15-oxa-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-12-phenyl-15-oxa-12,24-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 159465018

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine (CID 168783652) is 4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine is C1=Cc2oc3c(-c4cc(-c5ccccc5)c(-n5c6ccccc6c6cc7c8ccccc8n(-c8ccccc8)c7cc65)c(-c5ccccc5)c4)nc(-c4ccccc4)nc3c2CC1.
What is the InChIKey of 4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is VAHVSEGLNOQBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4O/c1-5-19-37(20-6-1)45-33-40(54-57-55(44-29-15-18-32-53(44)63-57)60-58(59-54)39-23-9-3-10-24-39)34-46(38-21-7-2-8-22-38)56(45)62-50-31-17-14-28-43(50)48-35-47-42-27-13-16-30-49(42)61(51(47)36-52(48)62)41-25-11-4-12-26-41/h1-14,16-28,30-36H,15,29H2.
What are the key properties of 4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine?
4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 806.97 g/mol, XLogP of 15.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-diphenyl-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 168783652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).