3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine

C86H56BIN4O6 — CID 159624361

About 3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine

3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 159624361) has the molecular formula C86H56BIN4O6 and a molecular weight of 1379.13 g/mol. Its IUPAC name is 3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 159624361
• Molecular Formula: C86H56BIN4O6
• Molecular Weight: 1379.13 g/mol
• Exact Mass: 1378.33
• IUPAC Name: 3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine
• SMILES: CC1(C)OB(c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)OC1(C)C.Ic1c2oc3ccccc3c2cc2c1oc1ccccc12.c1cc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc(-c2c3oc4ccccc4c3cc3c2oc2ccccc23)c1
• InChI: InChI=1S/C40H22N2O2.C28H25BN2O2.C18H9IO2/c1-3-16-29-25(12-1)26-13-2-4-17-30(26)38-37(29)41-22-33(42-38)23-10-9-11-24(20-23)36-39-31(27-14-5-7-18-34(27)43-39)21-32-28-15-6-8-19-35(28)44-40(32)36;1-27(2)28(3,4)33-29(32-27)19-11-9-10-18(16-19)24-17-30-25-22-14-7-5-12-20(22)21-13-6-8-15-23(21)26(25)31-24;19-16-17-12(10-5-1-3-7-14(10)20-17)9-13-11-6-2-4-8-15(11)21-18(13)16/h1-22H;5-17H,1-4H3;1-9H
• InChIKey: MOHIWLLOXFRIHC-UHFFFAOYSA-N
• XLogP: 23.06
• TPSA: 122.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1379.13
LogP ≤ 5	23.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 159624361) is 3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine is CC1(C)OB(c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)OC1(C)C.Ic1c2oc3ccccc3c2cc2c1oc1ccccc12.c1cc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc(-c2c3oc4ccccc4c3cc3c2oc2ccccc23)c1.

What is the InChIKey of 3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is MOHIWLLOXFRIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2O2.C28H25BN2O2.C18H9IO2/c1-3-16-29-25(12-1)26-13-2-4-17-30(26)38-37(29)41-22-33(42-38)23-10-9-11-24(20-23)36-39-31(27-14-5-7-18-34(27)43-39)21-32-28-15-6-8-19-35(28)44-40(32)36;1-27(2)28(3,4)33-29(32-27)19-11-9-10-18(16-19)24-17-30-25-22-14-7-5-12-20(22)21-13-6-8-15-23(21)26(25)31-24;19-16-17-12(10-5-1-3-7-14(10)20-17)9-13-11-6-2-4-8-15(11)21-18(13)16/h1-22H;5-17H,1-4H3;1-9H.

What are the key properties of 3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 1379.13 g/mol, XLogP of 23.06, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)phenyl]phenanthro[9,10-b]pyrazine;12-iodo-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 159624361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).