27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene

C38H21N3S2 — CID 118602324

IUPAC27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
SMILESc1ccc(-c2nc(-n3c4ccc5ccccc5c4c4ccc5c(sc6sc7ccccc7c65)c43)nc3ccccc23)cc1
InChIInChI=1S/C38H21N3S2/c1-2-11-23(12-3-1)34-25-14-6-8-16-29(25)39-38(40-34)41-30-21-18-22-10-4-5-13-24(22)32(30)27-19-20-28-33-26-15-7-9-17-31(26)42-37(33)43-36(28)35(27)41/h1-21H
InChIKeyGDVHFBMIWDXINC-UHFFFAOYSA-N
MW583.74 g/mol
LogP11.13
Rot. Bonds2

About 27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene

27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene (PubChem CID 118602324) has the molecular formula C38H21N3S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is 27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene.

Molecular Properties

Compound Name27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
PubChem CID118602324
Molecular FormulaC38H21N3S2
Molecular Weight583.74 g/mol
Exact Mass583.12
IUPAC Name27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
SMILESc1ccc(-c2nc(-n3c4ccc5ccccc5c4c4ccc5c(sc6sc7ccccc7c65)c43)nc3ccccc23)cc1
InChIInChI=1S/C38H21N3S2/c1-2-11-23(12-3-1)34-25-14-6-8-16-29(25)39-38(40-34)41-30-21-18-22-10-4-5-13-24(22)32(30)27-19-20-28-33-26-15-7-9-17-31(26)42-37(33)43-36(28)35(27)41/h1-21H
InChIKeyGDVHFBMIWDXINC-UHFFFAOYSA-N
XLogP11.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene with MolForge

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Related Compounds

3-(4-phenylquinazolin-2-yl)-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602281
5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
CID 118602345
18-(4-phenylquinazolin-2-yl)-10,21-dithia-18-azaoctacyclo[15.14.0.02,14.03,11.04,9.019,31.020,28.022,27]hentriaconta-1(17),2(14),3(11),4,6,8,12,15,19(31),20(28),22,24,26,29-tetradecaene
CID 146610735
8-(3-dibenzothiophen-4-ylphenyl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 145419218
7-deuterio-28-(4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631812
3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602417
10-dibenzothiophen-4-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 168730639
3-(4-phenylquinazolin-2-yl)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene
CID 118301095
9-phenyl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 90215710
9-(4-phenylquinazolin-2-yl)-18,24-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 146610266
3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 129149703
7-(4-phenylquinazolin-2-yl)-10-(5-phenylthiophen-2-yl)benzo[c]carbazole
CID 122692460

Frequently Asked Questions

What is the IUPAC name of 27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene?
The IUPAC name of 27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene (CID 118602324) is 27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene.
What is the SMILES notation for 27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene?
The canonical SMILES for 27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene is c1ccc(-c2nc(-n3c4ccc5ccccc5c4c4ccc5c(sc6sc7ccccc7c65)c43)nc3ccccc23)cc1.
What is the InChIKey of 27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene?
The InChIKey is GDVHFBMIWDXINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3S2/c1-2-11-23(12-3-1)34-25-14-6-8-16-29(25)39-38(40-34)41-30-21-18-22-10-4-5-13-24(22)32(30)27-19-20-28-33-26-15-7-9-17-31(26)42-37(33)43-36(28)35(27)41/h1-21H.
What are the key properties of 27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene?
27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene has a molecular weight of 583.74 g/mol, XLogP of 11.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene is sourced from PubChem (CID 118602324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).