27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene

C48H38N4S — CID 144969944

IUPAC27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene
SMILESC1=CCC(n2c3ccccc3c3cc4c5ccc6c7c(sc6c5n(C5NC6=CCCC=C6C(c6ccccc6)N5)c4cc32)C=CC2C=CC=CC72)C=C1
InChIInChI=1S/C48H38N4S/c1-3-14-30(15-4-1)45-35-20-9-11-21-39(35)49-48(50-45)52-42-28-41-37(33-19-10-12-22-40(33)51(41)31-16-5-2-6-17-31)27-38(42)34-24-25-36-44-32-18-8-7-13-29(32)23-26-43(44)53-47(36)46(34)52/h1-8,10,12-16,18-29,31-32,45,48-50H,9,11,17H2
InChIKeySYROIQMNSUXAEM-UHFFFAOYSA-N
MW702.93 g/mol
LogP12.02
Rot. Bonds3

About 27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene

27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene (PubChem CID 144969944) has the molecular formula C48H38N4S and a molecular weight of 702.93 g/mol. Its IUPAC name is 27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene.

Molecular Properties

Compound Name27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene
PubChem CID144969944
Molecular FormulaC48H38N4S
Molecular Weight702.93 g/mol
Exact Mass702.28
IUPAC Name27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene
SMILESC1=CCC(n2c3ccccc3c3cc4c5ccc6c7c(sc6c5n(C5NC6=CCCC=C6C(c6ccccc6)N5)c4cc32)C=CC2C=CC=CC72)C=C1
InChIInChI=1S/C48H38N4S/c1-3-14-30(15-4-1)45-35-20-9-11-21-39(35)49-48(50-45)52-42-28-41-37(33-19-10-12-22-40(33)51(41)31-16-5-2-6-17-31)27-38(42)34-24-25-36-44-32-18-8-7-13-29(32)23-26-43(44)53-47(36)46(34)52/h1-8,10,12-16,18-29,31-32,45,48-50H,9,11,17H2
InChIKeySYROIQMNSUXAEM-UHFFFAOYSA-N
XLogP12.02
TPSA33.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.93
LogP ≤ 512.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene with MolForge

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Related Compounds

9-cyclohexa-2,4-dien-1-yl-3-phenylcarbazole
CID 129111739
9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole
CID 163763084
11-phenyl-15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5(10),8,13,17(25),19,21,23,26-undecaene
CID 144969937
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
11-cyclohexa-2,4-dien-1-yl-5-(4,6-diphenyl-2-pyridinyl)indolo[3,2-b]carbazole
CID 163688380
9-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-1,5-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-N-phenylcarbazol-3-amine
CID 70973422
9-cyclohexa-2,4-dien-1-yl-3-(2,3,7,8,9,10-hexahydrotriphenylen-2-yl)carbazole
CID 134390909
5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 118312811
9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole
CID 163416606
7-[3-[(7bR)-5-phenyl-7b,8,9,10,11,11a-hexahydroindolo[3,2-c]carbazol-12-yl]phenyl]-5-cyclohexa-2,4-dien-1-ylindolo[2,3-b]carbazole
CID 129209201
3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile
CID 126597099

Frequently Asked Questions

What is the IUPAC name of 27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene?
The IUPAC name of 27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene (CID 144969944) is 27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene.
What is the SMILES notation for 27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene?
The canonical SMILES for 27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene is C1=CCC(n2c3ccccc3c3cc4c5ccc6c7c(sc6c5n(C5NC6=CCCC=C6C(c6ccccc6)N5)c4cc32)C=CC2C=CC=CC72)C=C1.
What is the InChIKey of 27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene?
The InChIKey is SYROIQMNSUXAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4S/c1-3-14-30(15-4-1)45-35-20-9-11-21-39(35)49-48(50-45)52-42-28-41-37(33-19-10-12-22-40(33)51(41)31-16-5-2-6-17-31)27-38(42)34-24-25-36-44-32-18-8-7-13-29(32)23-26-43(44)53-47(36)46(34)52/h1-8,10,12-16,18-29,31-32,45,48-50H,9,11,17H2.
What are the key properties of 27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene?
27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene has a molecular weight of 702.93 g/mol, XLogP of 12.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 27-cyclohexa-2,4-dien-1-yl-31-(4-phenyl-1,2,3,4,6,7-hexahydroquinazolin-2-yl)-3-thia-27,31-diazaoctacyclo[15.14.0.02,14.04,13.07,12.018,30.020,28.021,26]hentriaconta-1(17),2(14),4(13),5,8,10,15,18(30),19,21,23,25,28-tridecaene is sourced from PubChem (CID 144969944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).