19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene

C42H25NS — CID 139336919

IUPAC19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene
SMILESc1ccc(-c2cccc(-n3c4ccc5sc(-c6ccccc6)c6c5c4c4c(cc5ccccc5c43)-c3ccccc3-6)c2)cc1
InChIInChI=1S/C42H25NS/c1-3-12-26(13-4-1)28-17-11-18-30(24-28)43-35-22-23-36-40-38(42(44-36)27-14-5-2-6-15-27)33-21-10-9-20-32(33)34-25-29-16-7-8-19-31(29)41(43)37(34)39(35)40/h1-25H
InChIKeyDLSXCCNMFUNDRA-UHFFFAOYSA-N
MW575.74 g/mol
LogP12.13
Rot. Bonds3

About 19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene

19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene (PubChem CID 139336919) has the molecular formula C42H25NS and a molecular weight of 575.74 g/mol. Its IUPAC name is 19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene.

Molecular Properties

Compound Name19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene
PubChem CID139336919
Molecular FormulaC42H25NS
Molecular Weight575.74 g/mol
Exact Mass575.17
IUPAC Name19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene
SMILESc1ccc(-c2cccc(-n3c4ccc5sc(-c6ccccc6)c6c5c4c4c(cc5ccccc5c43)-c3ccccc3-6)c2)cc1
InChIInChI=1S/C42H25NS/c1-3-12-26(13-4-1)28-17-11-18-30(24-28)43-35-22-23-36-40-38(42(44-36)27-14-5-2-6-15-27)33-21-10-9-20-32(33)34-25-29-16-7-8-19-31(29)41(43)37(34)39(35)40/h1-25H
InChIKeyDLSXCCNMFUNDRA-UHFFFAOYSA-N
XLogP12.13
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene with MolForge

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Related Compounds

15-phenyl-22-(3-phenylquinoxalin-2-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene
CID 166054787
22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene
CID 122595485
15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene
CID 139336884
31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
CID 147573795
23-[3-(10-phenylanthracen-9-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 158340631
10-phenyl-12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 146368949
29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene
CID 163454761
15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene
CID 164845446
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
CID 166915375
9-(3-fluoranthen-2-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene
CID 129299028
9-(4-dibenzothiophen-1-ylphenyl)-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166961071

Frequently Asked Questions

What is the IUPAC name of 19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene?
The IUPAC name of 19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene (CID 139336919) is 19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene.
What is the SMILES notation for 19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene?
The canonical SMILES for 19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene is c1ccc(-c2cccc(-n3c4ccc5sc(-c6ccccc6)c6c5c4c4c(cc5ccccc5c43)-c3ccccc3-6)c2)cc1.
What is the InChIKey of 19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene?
The InChIKey is DLSXCCNMFUNDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NS/c1-3-12-26(13-4-1)28-17-11-18-30(24-28)43-35-22-23-36-40-38(42(44-36)27-14-5-2-6-15-27)33-21-10-9-20-32(33)34-25-29-16-7-8-19-31(29)41(43)37(34)39(35)40/h1-25H.
What are the key properties of 19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene?
19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene has a molecular weight of 575.74 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene is sourced from PubChem (CID 139336919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).