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

C56H34N2S — CID 156515125

IUPAC3-[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
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc(-c5cc6c7ccccc7sc6c6nc7c8cc9ccccc9cc8ccc7n56)cc4)cccc32)cc1
InChIInChI=1S/C56H34N2S/c1-3-16-40(17-4-1)56(41-18-5-2-6-19-41)47-23-11-9-21-44(47)52-42(22-13-24-48(52)56)35-26-28-36(29-27-35)50-34-46-43-20-10-12-25-51(43)59-54(46)55-57-53-45-33-38-15-8-7-14-37(38)32-39(45)30-31-49(53)58(50)55/h1-34H
InChIKeyYRTBFIOVSZPCKC-UHFFFAOYSA-N
MW766.97 g/mol
LogP14.86
Rot. Bonds4

About 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

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 (PubChem CID 156515125) has the molecular formula C56H34N2S and a molecular weight of 766.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID156515125
Molecular FormulaC56H34N2S
Molecular Weight766.97 g/mol
Exact Mass766.24
IUPAC Name3-[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
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc(-c5cc6c7ccccc7sc6c6nc7c8cc9ccccc9cc8ccc7n56)cc4)cccc32)cc1
InChIInChI=1S/C56H34N2S/c1-3-16-40(17-4-1)56(41-18-5-2-6-19-41)47-23-11-9-21-44(47)52-42(22-13-24-48(52)56)35-26-28-36(29-27-35)50-34-46-43-20-10-12-25-51(43)59-54(46)55-57-53-45-33-38-15-8-7-14-37(38)32-39(45)30-31-49(53)58(50)55/h1-34H
InChIKeyYRTBFIOVSZPCKC-UHFFFAOYSA-N
XLogP14.86
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.97
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 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
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
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
3-[4-[4-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-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 156515234
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
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
15-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]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 156514763
16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156515049
4-(3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-12-yl)phenol
CID 156501500
12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 156515205
16-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156514864
16-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21(30),22,24,26,28-pentadecaene
CID 156514716

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc(-c5cc6c7ccccc7sc6c6nc7c8cc9ccccc9cc8ccc7n56)cc4)cccc32)cc1.
What is the InChIKey of 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?
The InChIKey is YRTBFIOVSZPCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2S/c1-3-16-40(17-4-1)56(41-18-5-2-6-19-41)47-23-11-9-21-44(47)52-42(22-13-24-48(52)56)35-26-28-36(29-27-35)50-34-46-43-20-10-12-25-51(43)59-54(46)55-57-53-45-33-38-15-8-7-14-37(38)32-39(45)30-31-49(53)58(50)55/h1-34H.
What are the key properties of 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?
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 has a molecular weight of 766.97 g/mol, XLogP of 14.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156515125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).