5-(6,10b-dihydropyren-4-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-perylen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide

C127H79N6O3P3 — CID 158674756

About 5-(6,10b-dihydropyren-4-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-perylen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide

5-(6,10b-dihydropyren-4-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-perylen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide (PubChem CID 158674756) has the molecular formula C127H79N6O3P3 and a molecular weight of 1829.99 g/mol. Its IUPAC name is 5-(6,10b-dihydropyren-4-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-perylen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide.

Molecular Properties

• Compound Name: 5-(6,10b-dihydropyren-4-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-perylen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
• PubChem CID: 158674756
• Molecular Formula: C127H79N6O3P3
• Molecular Weight: 1829.99 g/mol
• Exact Mass: 1828.54
• IUPAC Name: 5-(6,10b-dihydropyren-4-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-perylen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
• SMILES: O=P1(c2ccccc2)c2cc(-c3ccc4c5c(cccc35)-c3ccccc3-4)ccc2-n2c(-c3ccccc3)nc3cccc1c32.O=P1(c2ccccc2)c2cc(-c3ccc4c5cccc6cccc(c7cccc3c74)c65)ccc2-n2c(-c3ccccc3)nc3cccc1c32.O=P1(c2ccccc2)c2cc(C3=C4C=CC=C5C=CC6=C(C(=C3)CC=C6)C54)ccc2-n2c(-c3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C45H27N2OP.C41H27N2OP.C41H25N2OP/c48-49(31-15-5-2-6-16-31)40-22-10-21-38-44(40)47(45(46-38)29-11-3-1-4-12-29)39-26-23-30(27-41(39)49)32-24-25-37-35-18-8-14-28-13-7-17-34(42(28)35)36-20-9-19-33(32)43(36)37;44-45(31-15-5-2-6-16-31)36-19-9-18-34-40(36)43(41(42-34)28-10-3-1-4-11-28)35-23-22-29(25-37(35)45)33-24-30-14-7-12-26-20-21-27-13-8-17-32(33)39(27)38(26)30;44-45(28-13-5-2-6-14-28)37-20-10-19-35-40(37)43(41(42-35)26-11-3-1-4-12-26)36-24-21-27(25-38(36)45)29-22-23-34-31-16-8-7-15-30(31)33-18-9-17-32(29)39(33)34/h1-27H;1-13,15-25,39H,14H2;1-25H
• InChIKey: IEJKUWMWJYCKDC-UHFFFAOYSA-N
• XLogP: 27.75
• TPSA: 104.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1829.99
LogP ≤ 5	27.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6,10b-dihydropyren-4-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-perylen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?

The IUPAC name of 5-(6,10b-dihydropyren-4-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-perylen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide (CID 158674756) is 5-(6,10b-dihydropyren-4-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-perylen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide.

What is the SMILES notation for 5-(6,10b-dihydropyren-4-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-perylen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?

The canonical SMILES for 5-(6,10b-dihydropyren-4-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-perylen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide is O=P1(c2ccccc2)c2cc(-c3ccc4c5c(cccc35)-c3ccccc3-4)ccc2-n2c(-c3ccccc3)nc3cccc1c32.O=P1(c2ccccc2)c2cc(-c3ccc4c5cccc6cccc(c7cccc3c74)c65)ccc2-n2c(-c3ccccc3)nc3cccc1c32.O=P1(c2ccccc2)c2cc(C3=C4C=CC=C5C=CC6=C(C(=C3)CC=C6)C54)ccc2-n2c(-c3ccccc3)nc3cccc1c32.

What is the InChIKey of 5-(6,10b-dihydropyren-4-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-perylen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?

The InChIKey is IEJKUWMWJYCKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N2OP.C41H27N2OP.C41H25N2OP/c48-49(31-15-5-2-6-16-31)40-22-10-21-38-44(40)47(45(46-38)29-11-3-1-4-12-29)39-26-23-30(27-41(39)49)32-24-25-37-35-18-8-14-28-13-7-17-34(42(28)35)36-20-9-19-33(32)43(36)37;44-45(31-15-5-2-6-16-31)36-19-9-18-34-40(36)43(41(42-34)28-10-3-1-4-11-28)35-23-22-29(25-37(35)45)33-24-30-14-7-12-26-20-21-27-13-8-17-32(33)39(27)38(26)30;44-45(28-13-5-2-6-14-28)37-20-10-19-35-40(37)43(41(42-35)26-11-3-1-4-12-26)36-24-21-27(25-38(36)45)29-22-23-34-31-16-8-7-15-30(31)33-18-9-17-32(29)39(33)34/h1-27H;1-13,15-25,39H,14H2;1-25H.

What are the key properties of 5-(6,10b-dihydropyren-4-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-perylen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide?

5-(6,10b-dihydropyren-4-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-perylen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide has a molecular weight of 1829.99 g/mol, XLogP of 27.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6,10b-dihydropyren-4-yl)-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-perylen-3-yl-8,15-diphenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide is sourced from PubChem (CID 158674756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).