4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C51H37N3S — CID 163708630

IUPAC4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(C3Nc4sc5ccccc5c4C(c4ccc(-n5c6cc7ccccc7cc6c6ccc7ccccc7c65)cc4)N3)cc21
InChIInChI=1S/C51H37N3S/c1-51(2)42-17-9-7-15-37(42)38-25-22-34(28-43(38)51)49-52-47(46-40-16-8-10-18-45(40)55-50(46)53-49)31-19-23-35(24-20-31)54-44-29-33-13-4-3-12-32(33)27-41(44)39-26-21-30-11-5-6-14-36(30)48(39)54/h3-29,47,49,52-53H,1-2H3
InChIKeyKHGPPVFNHWTYAH-UHFFFAOYSA-N
MW723.95 g/mol
LogP13.41
Rot. Bonds3

About 4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 163708630) has the molecular formula C51H37N3S and a molecular weight of 723.95 g/mol. Its IUPAC name is 4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID163708630
Molecular FormulaC51H37N3S
Molecular Weight723.95 g/mol
Exact Mass723.27
IUPAC Name4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(C3Nc4sc5ccccc5c4C(c4ccc(-n5c6cc7ccccc7cc6c6ccc7ccccc7c65)cc4)N3)cc21
InChIInChI=1S/C51H37N3S/c1-51(2)42-17-9-7-15-37(42)38-25-22-34(28-43(38)51)49-52-47(46-40-16-8-10-18-45(40)55-50(46)53-49)31-19-23-35(24-20-31)54-44-29-33-13-4-3-12-32(33)27-41(44)39-26-21-30-11-5-6-14-36(30)48(39)54/h3-29,47,49,52-53H,1-2H3
InChIKeyKHGPPVFNHWTYAH-UHFFFAOYSA-N
XLogP13.41
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.95
LogP ≤ 513.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

14-dibenzothiophen-3-yl-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(9,9-dimethylfluoren-2-yl)-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene;12,16-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;14-phenyl-28-pyridin-3-yl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26-tridecaene
CID 163881037
18-dibenzothiophen-2-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;18-(9,9-dimethylfluoren-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;9,18-diphenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;9-naphthalen-1-yl-18-(4-phenylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
CID 159607719
13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
CID 134510113
16-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-6-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 154952278
N-dibenzothiophen-2-yl-N-(9,9-dimethylfluoren-2-yl)-3-phenyl-16-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
CID 126718187
11-(9,9-dimethylfluoren-2-yl)-7-N,7-N,9-N,9-N-tetraphenylbenzo[a]carbazole-7,9-diamine;5-(9,9-dimethylfluoren-2-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzo[b]carbazole-1,3-diamine;5-naphthalen-2-yl-1-N,1-N,3-N,3-N-tetraphenylbenzo[b]carbazole-1,3-diamine
CID 160753500
CID 134551786
CID 134551786
8-benzo[a]carbazol-11-yl-5-[2-(9,9-dimethylfluoren-2-yl)quinazolin-4-yl]benzo[b]carbazole;8-benzo[a]carbazol-11-yl-5-(2-phenanthren-3-ylquinazolin-4-yl)benzo[b]carbazole;8-benzo[a]carbazol-11-yl-5-[2-(9-phenylcarbazol-2-yl)quinazolin-4-yl]benzo[b]carbazole
CID 159439696
12-[4-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-naphthalen-1-yl-[1]benzothiolo[3,2-a]carbazole;12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole
CID 157483474
N-(9,9-dimethylfluoren-3-yl)-11-phenyl-N-(2-phenylphenyl)benzo[a]carbazol-9-amine
CID 166847479
12-naphthalen-2-ylspiro[12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,20'-pentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene]
CID 134555374
8-benzo[a]carbazol-11-yl-5-[3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]phenyl]benzo[b]carbazole
CID 146375702

Frequently Asked Questions

What is the IUPAC name of 4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 163708630) is 4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CC1(C)c2ccccc2-c2ccc(C3Nc4sc5ccccc5c4C(c4ccc(-n5c6cc7ccccc7cc6c6ccc7ccccc7c65)cc4)N3)cc21.
What is the InChIKey of 4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is KHGPPVFNHWTYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3S/c1-51(2)42-17-9-7-15-37(42)38-25-22-34(28-43(38)51)49-52-47(46-40-16-8-10-18-45(40)55-50(46)53-49)31-19-23-35(24-20-31)54-44-29-33-13-4-3-12-32(33)27-41(44)39-26-21-30-11-5-6-14-36(30)48(39)54/h3-29,47,49,52-53H,1-2H3.
What are the key properties of 4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 723.95 g/mol, XLogP of 13.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(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)phenyl]-2-(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 163708630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).