12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C41H27N5 — CID 139361742

IUPAC12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)nc4nccnc34)cc21
InChIInChI=1S/C41H27N5/c1-41(2)32-14-8-7-13-29(32)30-17-15-27(22-33(30)41)37-38-39(43-20-19-42-38)45-40(44-37)46-34-18-16-24-9-5-6-12-28(24)36(34)31-21-25-10-3-4-11-26(25)23-35(31)46/h3-23H,1-2H3
InChIKeyKDXSQMSZMFUPFF-UHFFFAOYSA-N
MW589.70 g/mol
LogP9.80
Rot. Bonds2

About 12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 139361742) has the molecular formula C41H27N5 and a molecular weight of 589.70 g/mol. Its IUPAC name is 12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID139361742
Molecular FormulaC41H27N5
Molecular Weight589.70 g/mol
Exact Mass589.23
IUPAC Name12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)nc4nccnc34)cc21
InChIInChI=1S/C41H27N5/c1-41(2)32-14-8-7-13-29(32)30-17-15-27(22-33(30)41)37-38-39(43-20-19-42-38)45-40(44-37)46-34-18-16-24-9-5-6-12-28(24)36(34)31-21-25-10-3-4-11-26(25)23-35(31)46/h3-23H,1-2H3
InChIKeyKDXSQMSZMFUPFF-UHFFFAOYSA-N
XLogP9.80
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene with MolForge

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Related Compounds

12-[4-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 139362236
5-[4-(9,9-dimethylfluoren-3-yl)pyrido[3,2-d]pyrimidin-2-yl]benzo[b]carbazole;5-(4-naphthalen-2-ylpteridin-2-yl)benzo[b]carbazole;5-(4-naphthalen-1-ylpyrido[2,3-d]pyrimidin-2-yl)benzo[b]carbazole;5-[4-(9-phenylcarbazol-3-yl)pyrido[3,2-d]pyrimidin-2-yl]benzo[b]carbazole
CID 162150281
23-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 157051523
12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 153453070
10-benzo[b]carbazol-5-yl-7-(4-dibenzofuran-3-ylquinazolin-2-yl)benzo[c]carbazole;10-benzo[b]carbazol-5-yl-7-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]benzo[c]carbazole;10-benzo[c]carbazol-7-yl-7-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]benzo[c]carbazole
CID 163897076
2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391893
10-benzo[a]carbazol-11-yl-7-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]benzo[c]carbazole;10-benzo[b]carbazol-5-yl-7-[4-(9,9-dimethylfluoren-1-yl)quinazolin-2-yl]benzo[c]carbazole;10-benzo[b]carbazol-5-yl-7-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]benzo[c]carbazole
CID 163797018
12-[2-(9,9-diphenylfluoren-2-yl)-9,9-dimethylindeno[1,2-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 146392064
8-benzo[c]carbazol-7-yl-5-[3-(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]benzo[b]carbazole
CID 146375005
2-[10-(9,9-dimethylfluoren-2-yl)benzo[c]carbazol-7-yl]quinazoline-4-carbonitrile
CID 121337914
5-[4-(9-phenylcarbazol-2-yl)pteridin-2-yl]benzo[b]carbazole
CID 139361350
7-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-8-(9,9-dimethylfluoren-2-yl)benzo[c]carbazole
CID 142570942

Frequently Asked Questions

What is the IUPAC name of 12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 139361742) is 12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)nc4nccnc34)cc21.
What is the InChIKey of 12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is KDXSQMSZMFUPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N5/c1-41(2)32-14-8-7-13-29(32)30-17-15-27(22-33(30)41)37-38-39(43-20-19-42-38)45-40(44-37)46-34-18-16-24-9-5-6-12-28(24)36(34)31-21-25-10-3-4-11-26(25)23-35(31)46/h3-23H,1-2H3.
What are the key properties of 12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 589.70 g/mol, XLogP of 9.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 139361742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).