2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine

C45H29N3O — CID 126718509

IUPAC2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc3cc4c(cc3c21)c1ccccc1n4-c1nc(-c2ccc3ccccc3c2)c2oc3ccccc3c2n1
InChIInChI=1S/C45H29N3O/c1-45(2)36-16-8-5-13-30(36)32-22-21-28-24-38-35(25-34(28)40(32)45)31-14-6-9-17-37(31)48(38)44-46-41(29-20-19-26-11-3-4-12-27(26)23-29)43-42(47-44)33-15-7-10-18-39(33)49-43/h3-25H,1-2H3
InChIKeyFTYGAOMVXXNYMG-UHFFFAOYSA-N
MW627.75 g/mol
LogP11.75
Rot. Bonds2

About 2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine

2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 126718509) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID126718509
Molecular FormulaC45H29N3O
Molecular Weight627.75 g/mol
Exact Mass627.23
IUPAC Name2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc3cc4c(cc3c21)c1ccccc1n4-c1nc(-c2ccc3ccccc3c2)c2oc3ccccc3c2n1
InChIInChI=1S/C45H29N3O/c1-45(2)36-16-8-5-13-30(36)32-22-21-28-24-38-35(25-34(28)40(32)45)31-14-6-9-17-37(31)48(38)44-46-41(29-20-19-26-11-3-4-12-27(26)23-29)43-42(47-44)33-15-7-10-18-39(33)49-43/h3-25H,1-2H3
InChIKeyFTYGAOMVXXNYMG-UHFFFAOYSA-N
XLogP11.75
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146391848
2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-[4-(9,9-dimethylfluoren-2-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole
CID 157190729
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130333882
2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433742
2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433546
2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 138746294
3-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-2-yl)-[1]benzofuro[2,3-b]pyrazine
CID 146391578
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine;2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 161052949
2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 130258549
7-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 130333880
2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;13-(5,5-dimethyl-4-naphthalen-2-ylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 163508793
2-(3,3-dimethyl-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 140918083

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine (CID 126718509) is 2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2ccc3cc4c(cc3c21)c1ccccc1n4-c1nc(-c2ccc3ccccc3c2)c2oc3ccccc3c2n1.
What is the InChIKey of 2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is FTYGAOMVXXNYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-45(2)36-16-8-5-13-30(36)32-22-21-28-24-38-35(25-34(28)40(32)45)31-14-6-9-17-37(31)48(38)44-46-41(29-20-19-26-11-3-4-12-27(26)23-29)43-42(47-44)33-15-7-10-18-39(33)49-43/h3-25H,1-2H3.
What are the key properties of 2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?
2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 627.75 g/mol, XLogP of 11.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 126718509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).