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

C62H38N2S — CID 156514763

IUPAC15-[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
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3cc(-c4ccc(-c5ccc(-c6cc7c8ccc9ccccc9c8sc7c7nc8c9ccccc9ccc8n67)cc5)cc4)ccc32)cc1
InChIInChI=1S/C62H38N2S/c1-3-15-46(16-4-1)62(47-17-5-2-6-18-47)54-22-12-11-21-50(54)52-37-45(32-35-55(52)62)41-25-23-39(24-26-41)40-27-29-44(30-28-40)57-38-53-51-34-31-43-14-8-10-20-49(43)59(51)65-60(53)61-63-58-48-19-9-7-13-42(48)33-36-56(58)64(57)61/h1-38H
InChIKeyOLVGYOQLZQBFNE-UHFFFAOYSA-N
MW843.07 g/mol
LogP16.53
Rot. Bonds5

About 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

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 (PubChem CID 156514763) has the molecular formula C62H38N2S and a molecular weight of 843.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-[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
PubChem CID156514763
Molecular FormulaC62H38N2S
Molecular Weight843.07 g/mol
Exact Mass842.28
IUPAC Name15-[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
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3cc(-c4ccc(-c5ccc(-c6cc7c8ccc9ccccc9c8sc7c7nc8c9ccccc9ccc8n67)cc5)cc4)ccc32)cc1
InChIInChI=1S/C62H38N2S/c1-3-15-46(16-4-1)62(47-17-5-2-6-18-47)54-22-12-11-21-50(54)52-37-45(32-35-55(52)62)41-25-23-39(24-26-41)40-27-29-44(30-28-40)57-38-53-51-34-31-43-14-8-10-20-49(43)59(51)65-60(53)61-63-58-48-19-9-7-13-42(48)33-36-56(58)64(57)61/h1-38H
InChIKeyOLVGYOQLZQBFNE-UHFFFAOYSA-N
XLogP16.53
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.07
LogP ≤ 516.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
15-[4-[4-(4-phenylphenyl)naphthalen-1-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 156514963
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-(9,9-dimethylfluoren-3-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156514827
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-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156515160
16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene
CID 156514732
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
3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene
CID 156515188
N-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 177121667
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2(c3ccccc3)c3ccccc3-c3cc(-c4ccc(-c5ccc(-c6cc7c8ccc9ccccc9c8sc7c7nc8c9ccccc9ccc8n67)cc5)cc4)ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is OLVGYOQLZQBFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N2S/c1-3-15-46(16-4-1)62(47-17-5-2-6-18-47)54-22-12-11-21-50(54)52-37-45(32-35-55(52)62)41-25-23-39(24-26-41)40-27-29-44(30-28-40)57-38-53-51-34-31-43-14-8-10-20-49(43)59(51)65-60(53)61-63-58-48-19-9-7-13-42(48)33-36-56(58)64(57)61/h1-38H.
What are the key properties of 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?
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 has a molecular weight of 843.07 g/mol, XLogP of 16.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156514763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).