2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene

C50H36N4 — CID 163756369

IUPAC2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3ccccc3N3c4ccc5c(c4C4C6=CC=CC43C6)c3ccccc3n5-c3ccccc3)nc21
InChIInChI=1S/C50H36N4/c1-49(2)37-24-12-9-21-34(37)43-46(31-16-5-3-6-17-31)51-48(52-47(43)49)36-23-11-14-26-39(36)54-41-28-27-40-42(44(41)45-32-18-15-29-50(45,54)30-32)35-22-10-13-25-38(35)53(40)33-19-7-4-8-20-33/h3-29,45H,30H2,1-2H3
InChIKeyLUKKXNFWIKEIPT-UHFFFAOYSA-N
MW692.87 g/mol
LogP12.09
Rot. Bonds4

About 2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene

2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene (PubChem CID 163756369) has the molecular formula C50H36N4 and a molecular weight of 692.87 g/mol. Its IUPAC name is 2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene.

Molecular Properties

Compound Name2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene
PubChem CID163756369
Molecular FormulaC50H36N4
Molecular Weight692.87 g/mol
Exact Mass692.29
IUPAC Name2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3ccccc3N3c4ccc5c(c4C4C6=CC=CC43C6)c3ccccc3n5-c3ccccc3)nc21
InChIInChI=1S/C50H36N4/c1-49(2)37-24-12-9-21-34(37)43-46(31-16-5-3-6-17-31)51-48(52-47(43)49)36-23-11-14-26-39(36)54-41-28-27-40-42(44(41)45-32-18-15-29-50(45,54)30-32)35-22-10-13-25-38(35)53(40)33-19-7-4-8-20-33/h3-29,45H,30H2,1-2H3
InChIKeyLUKKXNFWIKEIPT-UHFFFAOYSA-N
XLogP12.09
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.87
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene with MolForge

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Related Compounds

5-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 130333781
12-[3-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 130333583
5-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 130334179
14-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 130333723
9-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 158882195
12-[4-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 130334084
5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 130333683
5-[2-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 130334038
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-1-yl]-9-phenylcarbazole
CID 167378818
17,17-dimethyl-9-(9-phenylcarbazol-4-yl)-9-azahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 122464687
12-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 158409057
7-[4-(9,9-dimethyl-6-phenyl-4-pyridin-3-ylindeno[2,1-d]pyrimidin-2-yl)phenyl]benzo[c]carbazole
CID 137433920

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene?
The IUPAC name of 2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene (CID 163756369) is 2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene.
What is the SMILES notation for 2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene?
The canonical SMILES for 2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene is CC1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3ccccc3N3c4ccc5c(c4C4C6=CC=CC43C6)c3ccccc3n5-c3ccccc3)nc21.
What is the InChIKey of 2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene?
The InChIKey is LUKKXNFWIKEIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N4/c1-49(2)37-24-12-9-21-34(37)43-46(31-16-5-3-6-17-31)51-48(52-47(43)49)36-23-11-14-26-39(36)54-41-28-27-40-42(44(41)45-32-18-15-29-50(45,54)30-32)35-22-10-13-25-38(35)53(40)33-19-7-4-8-20-33/h3-29,45H,30H2,1-2H3.
What are the key properties of 2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene?
2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene has a molecular weight of 692.87 g/mol, XLogP of 12.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-7-phenyl-2,7-diazahexacyclo[15.3.1.01,16.03,15.06,14.08,13]henicosa-3(15),4,6(14),8,10,12,17,19-octaene is sourced from PubChem (CID 163756369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).