28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C148H84N10O3S — CID 158913681

About 28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 158913681) has the molecular formula C148H84N10O3S and a molecular weight of 2082.43 g/mol. Its IUPAC name is 28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 158913681
• Molecular Formula: C148H84N10O3S
• Molecular Weight: 2082.43 g/mol
• Exact Mass: 2080.64
• IUPAC Name: 28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: c1ccc(-c2nc(-c3ccc(-n4c5c6ccccc6ccc5c5c6ccccc6c6c7ccccc7oc6c54)cc3)nc3ccccc23)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6c7ccccc7ccc6c6c7ccccc7c7c8ccccc8oc7c65)nc5ccccc45)cc32)cc1.c1ccc2c(c1)ccc1sc3c(-c4nc(-n5c6c7ccccc7ccc6c6c7ccccc7c7c8ccccc8oc7c65)nc5ccccc45)cccc3c12
• InChI: InChI=1S/C52H30N4O.C50H27N3OS.C46H27N3O/c1-2-15-33(16-3-1)55-43-24-12-9-18-35(43)36-28-27-32(30-44(36)55)48-39-21-8-11-23-42(39)53-52(54-48)56-49-34-17-5-4-14-31(34)26-29-41(49)46-37-19-6-7-20-38(37)47-40-22-10-13-25-45(40)57-51(47)50(46)56;1-3-14-30-28(12-1)25-27-41-42(30)37-20-11-21-38(49(37)55-41)45-34-18-7-9-22-39(34)51-50(52-45)53-46-31-15-4-2-13-29(31)24-26-36(46)43-32-16-5-6-17-33(32)44-35-19-8-10-23-40(35)54-48(44)47(43)53;1-2-13-29(14-3-1)42-35-18-8-10-20-38(35)47-46(48-42)30-22-25-31(26-23-30)49-43-32-15-5-4-12-28(32)24-27-37(43)40-33-16-6-7-17-34(33)41-36-19-9-11-21-39(36)50-45(41)44(40)49/h1-30H;1-27H;1-27H
• InChIKey: JGYULKILXWFWTF-UHFFFAOYSA-N
• XLogP: 40.08
• TPSA: 136.48 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.43
LogP ≤ 5	40.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 158913681) is 28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is c1ccc(-c2nc(-c3ccc(-n4c5c6ccccc6ccc5c5c6ccccc6c6c7ccccc7oc6c54)cc3)nc3ccccc23)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6c7ccccc7ccc6c6c7ccccc7c7c8ccccc8oc7c65)nc5ccccc45)cc32)cc1.c1ccc2c(c1)ccc1sc3c(-c4nc(-n5c6c7ccccc7ccc6c6c7ccccc7c7c8ccccc8oc7c65)nc5ccccc45)cccc3c12.

What is the InChIKey of 28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is JGYULKILXWFWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4O.C50H27N3OS.C46H27N3O/c1-2-15-33(16-3-1)55-43-24-12-9-18-35(43)36-28-27-32(30-44(36)55)48-39-21-8-11-23-42(39)53-52(54-48)56-49-34-17-5-4-14-31(34)26-29-41(49)46-37-19-6-7-20-38(37)47-40-22-10-13-25-45(40)57-51(47)50(46)56;1-3-14-30-28(12-1)25-27-41-42(30)37-20-11-21-38(49(37)55-41)45-34-18-7-9-22-39(34)51-50(52-45)53-46-31-15-4-2-13-29(31)24-26-36(46)43-32-16-5-6-17-33(32)44-35-19-8-10-23-40(35)54-48(44)47(43)53;1-2-13-29(14-3-1)42-35-18-8-10-20-38(35)47-46(48-42)30-22-25-31(26-23-30)49-43-32-15-5-4-12-28(32)24-27-37(43)40-33-16-6-7-17-34(33)41-36-19-9-11-21-39(36)50-45(41)44(40)49/h1-30H;1-27H;1-27H.

What are the key properties of 28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 2082.43 g/mol, XLogP of 40.08, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(4-naphtho[2,1-b][1]benzothiol-8-ylquinazolin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 158913681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).