4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene

C46H28N2S — CID 163643729

IUPAC4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4ccc5c(sc6ccc7c8ccccc8n(-c8ccccc8)c7c65)c43)c3ccccc23)cc1
InChIInChI=1S/C46H28N2S/c1-3-13-29(14-4-1)31-25-27-41(33-18-8-7-17-32(31)33)48-40-22-12-10-20-35(40)37-23-24-38-43-42(49-46(38)45(37)48)28-26-36-34-19-9-11-21-39(34)47(44(36)43)30-15-5-2-6-16-30/h1-28H
InChIKeyIGLUAVFCFZVECW-UHFFFAOYSA-N
MW640.81 g/mol
LogP13.07
Rot. Bonds3

About 4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene

4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene (PubChem CID 163643729) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene.

Molecular Properties

Compound Name4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
PubChem CID163643729
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4ccc5c(sc6ccc7c8ccccc8n(-c8ccccc8)c7c65)c43)c3ccccc23)cc1
InChIInChI=1S/C46H28N2S/c1-3-13-29(14-4-1)31-25-27-41(33-18-8-7-17-32(31)33)48-40-22-12-10-20-35(40)37-23-24-38-43-42(49-46(38)45(37)48)28-26-36-34-19-9-11-21-39(34)47(44(36)43)30-15-5-2-6-16-30/h1-28H
InChIKeyIGLUAVFCFZVECW-UHFFFAOYSA-N
XLogP13.07
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene with MolForge

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Related Compounds

4-phenyl-18-(4-phenylphenyl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
CID 163823936
9-phenyl-18-(5-phenylnaphthalen-1-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 170180072
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
7-carbazol-9-yl-20-phenyl-9-thia-6,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 138640766
15-[4-(3,5-diphenylphenyl)phenyl]-12-thia-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122466080
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-3-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 167403974
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazole;12-(5-phenylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole;12-(7-phenylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole;12-(8-phenylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole;12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 159705422
2-(9-phenylcarbazol-1-yl)-9-[1-(2-phenylphenyl)dibenzothiophen-4-yl]carbazole
CID 146490719
22-phenyl-3-(4-phenylquinazolin-2-yl)-14-thia-3,22-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
CID 118602444
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole
CID 166872391

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene?
The IUPAC name of 4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene (CID 163643729) is 4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene.
What is the SMILES notation for 4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene?
The canonical SMILES for 4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene is c1ccc(-c2ccc(-n3c4ccccc4c4ccc5c(sc6ccc7c8ccccc8n(-c8ccccc8)c7c65)c43)c3ccccc23)cc1.
What is the InChIKey of 4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene?
The InChIKey is IGLUAVFCFZVECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-3-13-29(14-4-1)31-25-27-41(33-18-8-7-17-32(31)33)48-40-22-12-10-20-35(40)37-23-24-38-43-42(49-46(38)45(37)48)28-26-36-34-19-9-11-21-39(34)47(44(36)43)30-15-5-2-6-16-30/h1-28H.
What are the key properties of 4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene?
4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene has a molecular weight of 640.81 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-18-(4-phenylnaphthalen-1-yl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 163643729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).