11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene

C48H30N2S — CID 156514602

IUPAC11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc(-c5cc6c7ccccc7sc6c6nc7ccccc7n56)cc4)cccc32)cc1
InChIInChI=1S/C48H30N2S/c1-3-14-33(15-4-1)48(34-16-5-2-6-17-34)39-21-9-7-19-37(39)45-35(20-13-22-40(45)48)31-26-28-32(29-27-31)43-30-38-36-18-8-12-25-44(36)51-46(38)47-49-41-23-10-11-24-42(41)50(43)47/h1-30H
InChIKeyJYMCVRJBBNDVJQ-UHFFFAOYSA-N
MW666.85 g/mol
LogP12.55
Rot. Bonds4

About 11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene

11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene (PubChem CID 156514602) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene.

Molecular Properties

Compound Name11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
PubChem CID156514602
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC Name11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc(-c5cc6c7ccccc7sc6c6nc7ccccc7n56)cc4)cccc32)cc1
InChIInChI=1S/C48H30N2S/c1-3-14-33(15-4-1)48(34-16-5-2-6-17-34)39-21-9-7-19-37(39)45-35(20-13-22-40(45)48)31-26-28-32(29-27-31)43-30-38-36-18-8-12-25-44(36)51-46(38)47-49-41-23-10-11-24-42(41)50(43)47/h1-30H
InChIKeyJYMCVRJBBNDVJQ-UHFFFAOYSA-N
XLogP12.55
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene with MolForge

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Related Compounds

3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene
CID 156514861
3-[4-(9,9-diphenylfluoren-4-yl)phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene
CID 156515125
16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene
CID 156514940
15-[4-(9,9-diphenylfluoren-4-yl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 156514775
16-(4-benzo[h]quinolin-6-ylphenyl)-25-[5-[4-(9,9-diphenylfluoren-4-yl)phenyl]-8-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]naphthalen-2-yl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.020,29.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156514707
11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
CID 156514984
4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 155765182
15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 156514900
4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603309
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603284
4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine
CID 171603591
2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine
CID 167349336

Frequently Asked Questions

What is the IUPAC name of 11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?
The IUPAC name of 11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene (CID 156514602) is 11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene.
What is the SMILES notation for 11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?
The canonical SMILES for 11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc(-c5cc6c7ccccc7sc6c6nc7ccccc7n56)cc4)cccc32)cc1.
What is the InChIKey of 11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?
The InChIKey is JYMCVRJBBNDVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-3-14-33(15-4-1)48(34-16-5-2-6-17-34)39-21-9-7-19-37(39)45-35(20-13-22-40(45)48)31-26-28-32(29-27-31)43-30-38-36-18-8-12-25-44(36)51-46(38)47-49-41-23-10-11-24-42(41)50(43)47/h1-30H.
What are the key properties of 11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?
11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene has a molecular weight of 666.85 g/mol, XLogP of 12.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 156514602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).