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

C42H26N2S — CID 163823936

IUPAC4-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
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4ccc5c(sc6ccc7c8ccccc8n(-c8ccccc8)c7c65)c43)cc2)cc1
InChIInChI=1S/C42H26N2S/c1-3-11-27(12-4-1)28-19-21-30(22-20-28)44-37-18-10-8-16-32(37)34-23-24-35-39-38(45-42(35)41(34)44)26-25-33-31-15-7-9-17-36(31)43(40(33)39)29-13-5-2-6-14-29/h1-26H
InChIKeyNXUKFNKUSFVLQW-UHFFFAOYSA-N
MW590.75 g/mol
LogP11.92
Rot. Bonds3

About 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

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 (PubChem CID 163823936) has the molecular formula C42H26N2S and a molecular weight of 590.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID163823936
Molecular FormulaC42H26N2S
Molecular Weight590.75 g/mol
Exact Mass590.18
IUPAC Name4-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
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4ccc5c(sc6ccc7c8ccccc8n(-c8ccccc8)c7c65)c43)cc2)cc1
InChIInChI=1S/C42H26N2S/c1-3-11-27(12-4-1)28-19-21-30(22-20-28)44-37-18-10-8-16-32(37)34-23-24-35-39-38(45-42(35)41(34)44)26-25-33-31-15-7-9-17-36(31)43(40(33)39)29-13-5-2-6-14-29/h1-26H
InChIKeyNXUKFNKUSFVLQW-UHFFFAOYSA-N
XLogP11.92
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
11-phenyl-12-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 118501913
3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
CID 122466084
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
12-phenyl-18-[4-(9-phenylcarbazol-3-yl)phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121286512
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701882
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
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-n3c4ccccc4c4ccc5c(sc6ccc7c8ccccc8n(-c8ccccc8)c7c65)c43)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is NXUKFNKUSFVLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2S/c1-3-11-27(12-4-1)28-19-21-30(22-20-28)44-37-18-10-8-16-32(37)34-23-24-35-39-38(45-42(35)41(34)44)26-25-33-31-15-7-9-17-36(31)43(40(33)39)29-13-5-2-6-14-29/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 590.75 g/mol, XLogP of 11.92, 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-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 is sourced from PubChem (CID 163823936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).