12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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

C45H27N3O — CID 166511614

IUPAC12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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
SMILESCc1cc2ccccc2c2oc3c(-c4nc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)nc5ccccc45)cccc3c12
InChIInChI=1S/C45H27N3O/c1-26-25-29-13-4-7-16-32(29)44-39(26)34-18-10-19-35(43(34)49-44)42-33-17-8-9-20-36(33)46-45(47-42)48-37-23-21-27-11-2-5-14-30(27)40(37)41-31-15-6-3-12-28(31)22-24-38(41)48/h2-25H,1H3
InChIKeyVDUVFZLMQSICRV-UHFFFAOYSA-N
MW625.73 g/mol
LogP12.06
Rot. Bonds2

About 12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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

12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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 (PubChem CID 166511614) has the molecular formula C45H27N3O and a molecular weight of 625.73 g/mol. Its IUPAC name is 12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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.

Molecular Properties

Compound Name12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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
PubChem CID166511614
Molecular FormulaC45H27N3O
Molecular Weight625.73 g/mol
Exact Mass625.22
IUPAC Name12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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
SMILESCc1cc2ccccc2c2oc3c(-c4nc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)nc5ccccc45)cccc3c12
InChIInChI=1S/C45H27N3O/c1-26-25-29-13-4-7-16-32(29)44-39(26)34-18-10-19-35(43(34)49-44)42-33-17-8-9-20-36(33)46-45(47-42)48-37-23-21-27-11-2-5-14-30(27)40(37)41-31-15-6-3-12-28(31)22-24-38(41)48/h2-25H,1H3
InChIKeyVDUVFZLMQSICRV-UHFFFAOYSA-N
XLogP12.06
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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 with MolForge

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Related Compounds

12-(4-naphtho[2,3-b][1]benzofuran-4-ylquinazolin-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 166511420
9-dibenzofuran-4-yl-12-(4-phenylquinazolin-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 129149709
12-[4-(4-naphthalen-1-ylphenyl)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 131999015
23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene
CID 163682852
12-[4-[3-(4-phenylphenyl)phenyl]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 118535672
7-[4-(6-dibenzofuran-4-yl-9-phenylcarbazol-3-yl)quinazolin-2-yl]benzo[c]carbazole
CID 123298725
12-(4-dibenzofuran-2-ylquinazolin-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 129149691
12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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 129149698
4-naphtho[2,1-b][1]benzofuran-8-yl-5-(4-phenylquinazolin-2-yl)benzo[b]carbazole
CID 142571530
12-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-6-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;9-phenyl-12-[4-(4-phenylphenyl)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;9-phenyl-12-(4-phenylquinazolin-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 161270236
9-phenyl-12-[4-(3-phenylphenyl)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 130467267
12-[4-(4-naphthalen-2-ylphenyl)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 118535711

Frequently Asked Questions

What is the IUPAC name of 12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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?
The IUPAC name of 12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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 166511614) is 12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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.
What is the SMILES notation for 12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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?
The canonical SMILES for 12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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 is Cc1cc2ccccc2c2oc3c(-c4nc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)nc5ccccc45)cccc3c12.
What is the InChIKey of 12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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?
The InChIKey is VDUVFZLMQSICRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O/c1-26-25-29-13-4-7-16-32(29)44-39(26)34-18-10-19-35(43(34)49-44)42-33-17-8-9-20-36(33)46-45(47-42)48-37-23-21-27-11-2-5-14-30(27)40(37)41-31-15-6-3-12-28(31)22-24-38(41)48/h2-25H,1H3.
What are the key properties of 12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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?
12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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 has a molecular weight of 625.73 g/mol, XLogP of 12.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(6-methylnaphtho[1,2-b][1]benzofuran-10-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 is sourced from PubChem (CID 166511614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).