5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine

C139H82N4O3S2 — CID 158939711

About 5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine

5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine (PubChem CID 158939711) has the molecular formula C139H82N4O3S2 and a molecular weight of 1920.34 g/mol. Its IUPAC name is 5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine.

Molecular Properties

• Compound Name: 5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine
• PubChem CID: 158939711
• Molecular Formula: C139H82N4O3S2
• Molecular Weight: 1920.34 g/mol
• Exact Mass: 1918.58
• IUPAC Name: 5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine
• SMILES: c1ccc(-c2cccc3c2oc2c(-c4cccc(-c5cc6c(ccc7sc8ccc9ccccc9c8c76)c(-c6ccc7ccccc7c6)n5)c4)cccc23)cc1.c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cc(-c3cccc4ccccc34)c3ccc4sc5ccc6ccccc6c5c4c3n2)cc1.c1ccc2cc(-c3nc(-c4cccc5ccccc45)cc4c3ccc3oc5ccc6ccccc6c5c34)ccc2c1
• InChI: InChI=1S/C53H31NOS.C47H28N2OS.C39H23NO/c1-2-12-33(13-3-1)40-19-9-21-43-44-22-10-20-41(53(44)55-52(40)43)36-16-8-17-37(30-36)46-31-45-42(51(54-46)38-24-23-32-11-4-5-15-35(32)29-38)26-28-48-50(45)49-39-18-7-6-14-34(39)25-27-47(49)56-48;1-3-13-33-29(10-1)12-9-15-35(33)37-28-38(48-47-36(37)25-27-44-46(47)45-34-14-4-2-11-30(34)22-26-43(45)51-44)31-20-23-32(24-21-31)49-39-16-5-7-18-41(39)50-42-19-8-6-17-40(42)49;1-2-11-27-22-28(17-16-24(27)8-1)39-32-19-21-36-38(37-30-14-6-4-10-26(30)18-20-35(37)41-36)33(32)23-34(40-39)31-15-7-12-25-9-3-5-13-29(25)31/h1-31H;1-28H;1-23H
• InChIKey: JKCBMVZHTLITBN-UHFFFAOYSA-N
• XLogP: 40.22
• TPSA: 77.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1920.34
LogP ≤ 5	40.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine?

The IUPAC name of 5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine (CID 158939711) is 5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine.

What is the SMILES notation for 5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine?

The canonical SMILES for 5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine is c1ccc(-c2cccc3c2oc2c(-c4cccc(-c5cc6c(ccc7sc8ccc9ccccc9c8c76)c(-c6ccc7ccccc7c6)n5)c4)cccc23)cc1.c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cc(-c3cccc4ccccc34)c3ccc4sc5ccc6ccccc6c5c4c3n2)cc1.c1ccc2cc(-c3nc(-c4cccc5ccccc45)cc4c3ccc3oc5ccc6ccccc6c5c34)ccc2c1.

What is the InChIKey of 5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine?

The InChIKey is JKCBMVZHTLITBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31NOS.C47H28N2OS.C39H23NO/c1-2-12-33(13-3-1)40-19-9-21-43-44-22-10-20-41(53(44)55-52(40)43)36-16-8-17-37(30-36)46-31-45-42(51(54-46)38-24-23-32-11-4-5-15-35(32)29-38)26-28-48-50(45)49-39-18-7-6-14-34(39)25-27-47(49)56-48;1-3-13-33-29(10-1)12-9-15-35(33)37-28-38(48-47-36(37)25-27-44-46(47)45-34-14-4-2-11-30(34)22-26-43(45)51-44)31-20-23-32(24-21-31)49-39-16-5-7-18-41(39)50-42-19-8-6-17-40(42)49;1-2-11-27-22-28(17-16-24(27)8-1)39-32-19-21-36-38(37-30-14-6-4-10-26(30)18-20-35(37)41-36)33(32)23-34(40-39)31-15-7-12-25-9-3-5-13-29(25)31/h1-31H;1-28H;1-23H.

What are the key properties of 5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine?

5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine has a molecular weight of 1920.34 g/mol, XLogP of 40.22, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-naphthalen-1-yl-7-naphthalen-2-yl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-naphthalen-2-yl-5-[3-(6-phenyldibenzofuran-4-yl)phenyl]-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-[4-(7-naphthalen-1-yl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl)phenyl]phenoxazine is sourced from PubChem (CID 158939711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).