2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine

C48H28N4O — CID 163664957

IUPAC2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)nc5c4oc4ccccc45)cc32)cc1
InChIInChI=1S/C48H28N4O/c1-2-14-32(15-3-1)51-38-20-10-8-18-35(38)36-25-22-31(28-41(36)51)45-47-46(37-19-9-11-21-42(37)53-47)50-48(49-45)52-39-26-23-29-12-4-6-16-33(29)43(39)44-34-17-7-5-13-30(34)24-27-40(44)52/h1-28H
InChIKeyIXOOFOXCEVWFQA-UHFFFAOYSA-N
MW676.78 g/mol
LogP12.54
Rot. Bonds3

About 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine

2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 163664957) has the molecular formula C48H28N4O and a molecular weight of 676.78 g/mol. Its IUPAC name is 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID163664957
Molecular FormulaC48H28N4O
Molecular Weight676.78 g/mol
Exact Mass676.23
IUPAC Name2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)nc5c4oc4ccccc45)cc32)cc1
InChIInChI=1S/C48H28N4O/c1-2-14-32(15-3-1)51-38-20-10-8-18-35(38)36-25-22-31(28-41(36)51)45-47-46(37-19-9-11-21-42(37)53-47)50-48(49-45)52-39-26-23-29-12-4-6-16-33(29)43(39)44-34-17-7-5-13-30(34)24-27-40(44)52/h1-28H
InChIKeyIXOOFOXCEVWFQA-UHFFFAOYSA-N
XLogP12.54
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 162472960
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146391769
2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 163454838
4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163962402
15-naphthalen-2-yl-13-(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-nonaen-9-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 170371104
12-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129149729
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433908
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592740
4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177086553
4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592812
2-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 163454069
2-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 155283266

Frequently Asked Questions

What is the IUPAC name of 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 163664957) is 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)nc5c4oc4ccccc45)cc32)cc1.
What is the InChIKey of 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is IXOOFOXCEVWFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O/c1-2-14-32(15-3-1)51-38-20-10-8-18-35(38)36-25-22-31(28-41(36)51)45-47-46(37-19-9-11-21-42(37)53-47)50-48(49-45)52-39-26-23-29-12-4-6-16-33(29)43(39)44-34-17-7-5-13-30(34)24-27-40(44)52/h1-28H.
What are the key properties of 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 676.78 g/mol, XLogP of 12.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 163664957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).