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

C126H87N9OS — CID 157190729

IUPAC2-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
SMILESCC1(C)c2ccccc2-c2cc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3oc3ccccc34)ccc21.CC1(C)c2ccccc2-c2cc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3sc3ccccc34)ccc21.CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C44H33N3.C41H27N3O.C41H27N3S/c1-43(2)34-18-10-7-15-29(34)30-22-21-28(24-36(30)43)40-39-41(32-17-8-11-19-35(32)44(39,3)4)46-42(45-40)47-37-20-12-9-16-31(37)33-23-26-13-5-6-14-27(26)25-38(33)47;2*1-41(2)32-16-8-5-13-27(32)30-22-26(19-20-33(30)41)37-39-38(29-15-7-10-18-36(29)45-39)43-40(42-37)44-34-17-9-6-14-28(34)31-21-24-11-3-4-12-25(24)23-35(31)44/h5-25H,1-4H3;2*3-23H,1-2H3
InChIKeyAPQZRFAZJKCHCI-UHFFFAOYSA-N
MW1775.21 g/mol
LogP32.67
Rot. Bonds6

About 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

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 (PubChem CID 157190729) has the molecular formula C126H87N9OS and a molecular weight of 1775.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157190729
Molecular FormulaC126H87N9OS
Molecular Weight1775.21 g/mol
Exact Mass1773.68
IUPAC Name2-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
SMILESCC1(C)c2ccccc2-c2cc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3oc3ccccc34)ccc21.CC1(C)c2ccccc2-c2cc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3sc3ccccc34)ccc21.CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C44H33N3.C41H27N3O.C41H27N3S/c1-43(2)34-18-10-7-15-29(34)30-22-21-28(24-36(30)43)40-39-41(32-17-8-11-19-35(32)44(39,3)4)46-42(45-40)47-37-20-12-9-16-31(37)33-23-26-13-5-6-14-27(26)25-38(33)47;2*1-41(2)32-16-8-5-13-27(32)30-22-26(19-20-33(30)41)37-39-38(29-15-7-10-18-36(29)45-39)43-40(42-37)44-34-17-9-6-14-28(34)31-21-24-11-3-4-12-25(24)23-35(31)44/h5-25H,1-4H3;2*3-23H,1-2H3
InChIKeyAPQZRFAZJKCHCI-UHFFFAOYSA-N
XLogP32.67
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001775.21
LogP ≤ 532.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

4-[9,9-dimethyl-6-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-4'-yl]fluoren-2-yl]-2-spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-10-yl-[1]benzofuro[3,2-d]pyrimidine
CID 163680391
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-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;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-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 162173390
2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146391848
2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 140905578
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
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
4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163902972
2-benzo[b]carbazol-5-yl-5-(4-dibenzofuran-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)benzonitrile;2-(5-benzo[b]carbazol-5-ylnaphthalen-1-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[3,2-d]pyrimidine;5-[6-(4-dibenzofuran-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)naphthalen-2-yl]benzo[b]carbazole
CID 159297744
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130333882
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
16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-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-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-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-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-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(22),18,20-undecaene
CID 162083265
2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4-(9,9-diphenyl-4b,8a-dihydrofluoren-2-yl)-[1]benzofuro[3,2-d]pyrimidine;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-(9,9-diphenyl-4b,8a-dihydrofluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine;12-[5,5-dimethyl-4-[3-(9-phenylfluoren-9-yl)phenyl]indeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 159670663

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2cc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3oc3ccccc34)ccc21.CC1(C)c2ccccc2-c2cc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3sc3ccccc34)ccc21.CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3C(C)(C)c3ccccc3-4)cc21.
What is the InChIKey of 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?
The InChIKey is APQZRFAZJKCHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3.C41H27N3O.C41H27N3S/c1-43(2)34-18-10-7-15-29(34)30-22-21-28(24-36(30)43)40-39-41(32-17-8-11-19-35(32)44(39,3)4)46-42(45-40)47-37-20-12-9-16-31(37)33-23-26-13-5-6-14-27(26)25-38(33)47;2*1-41(2)32-16-8-5-13-27(32)30-22-26(19-20-33(30)41)37-39-38(29-15-7-10-18-36(29)45-39)43-40(42-37)44-34-17-9-6-14-28(34)31-21-24-11-3-4-12-25(24)23-35(31)44/h5-25H,1-4H3;2*3-23H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1775.21 g/mol, XLogP of 32.67, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157190729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).