2-chloro-4-naphthalen-1-ylbenzo[h]quinazoline;28-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene

C96H55ClN6S2 — CID 159460961

About 2-chloro-4-naphthalen-1-ylbenzo[h]quinazoline;28-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene

2-chloro-4-naphthalen-1-ylbenzo[h]quinazoline;28-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 159460961) has the molecular formula C96H55ClN6S2 and a molecular weight of 1392.12 g/mol. Its IUPAC name is 2-chloro-4-naphthalen-1-ylbenzo[h]quinazoline;28-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 2-chloro-4-naphthalen-1-ylbenzo[h]quinazoline;28-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 159460961
• Molecular Formula: C96H55ClN6S2
• Molecular Weight: 1392.12 g/mol
• Exact Mass: 1390.36
• IUPAC Name: 2-chloro-4-naphthalen-1-ylbenzo[h]quinazoline;28-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: Clc1nc(-c2cccc3ccccc23)c2ccc3ccccc3c2n1.c1ccc2c(-c3nc(-n4c5c6ccccc6ccc5c5c6ccccc6c6sc7ccccc7c6c54)nc4c3ccc3ccccc34)cccc2c1.c1ccc2c(c1)ccc1c2[nH]c2c1c1ccccc1c1sc3ccccc3c21
• InChI: InChI=1S/C48H27N3S.C26H15NS.C22H13ClN2/c1-4-16-31-28(12-1)15-11-22-35(31)44-39-27-25-29-13-2-5-17-32(29)43(39)49-48(50-44)51-45-33-18-6-3-14-30(33)24-26-38(45)41-34-19-7-8-20-36(34)47-42(46(41)51)37-21-9-10-23-40(37)52-47;1-2-8-16-15(7-1)13-14-20-22-17-9-3-4-10-18(17)26-23(25(22)27-24(16)20)19-11-5-6-12-21(19)28-26;23-22-24-20-17-10-4-2-7-15(17)12-13-19(20)21(25-22)18-11-5-8-14-6-1-3-9-16(14)18/h1-27H;1-14,27H;1-13H
• InChIKey: LUOXLVSZLXKMKW-UHFFFAOYSA-N
• XLogP: 27.63
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1392.12
LogP ≤ 5	27.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-naphthalen-1-ylbenzo[h]quinazoline;28-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 2-chloro-4-naphthalen-1-ylbenzo[h]quinazoline;28-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene (CID 159460961) is 2-chloro-4-naphthalen-1-ylbenzo[h]quinazoline;28-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 2-chloro-4-naphthalen-1-ylbenzo[h]quinazoline;28-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 2-chloro-4-naphthalen-1-ylbenzo[h]quinazoline;28-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene is Clc1nc(-c2cccc3ccccc23)c2ccc3ccccc3c2n1.c1ccc2c(-c3nc(-n4c5c6ccccc6ccc5c5c6ccccc6c6sc7ccccc7c6c54)nc4c3ccc3ccccc34)cccc2c1.c1ccc2c(c1)ccc1c2[nH]c2c1c1ccccc1c1sc3ccccc3c21.

What is the InChIKey of 2-chloro-4-naphthalen-1-ylbenzo[h]quinazoline;28-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is LUOXLVSZLXKMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3S.C26H15NS.C22H13ClN2/c1-4-16-31-28(12-1)15-11-22-35(31)44-39-27-25-29-13-2-5-17-32(29)43(39)49-48(50-44)51-45-33-18-6-3-14-30(33)24-26-38(45)41-34-19-7-8-20-36(34)47-42(46(41)51)37-21-9-10-23-40(37)52-47;1-2-8-16-15(7-1)13-14-20-22-17-9-3-4-10-18(17)26-23(25(22)27-24(16)20)19-11-5-6-12-21(19)28-26;23-22-24-20-17-10-4-2-7-15(17)12-13-19(20)21(25-22)18-11-5-8-14-6-1-3-9-16(14)18/h1-27H;1-14,27H;1-13H.

What are the key properties of 2-chloro-4-naphthalen-1-ylbenzo[h]quinazoline;28-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

2-chloro-4-naphthalen-1-ylbenzo[h]quinazoline;28-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 1392.12 g/mol, XLogP of 27.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-naphthalen-1-ylbenzo[h]quinazoline;28-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 159460961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).