10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene]

C44H30N2O — CID 145313991

About 10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene]

10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene] (PubChem CID 145313991) has the molecular formula C44H30N2O and a molecular weight of 602.74 g/mol. Its IUPAC name is 10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene].

Molecular Properties

• Compound Name: 10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene]
• PubChem CID: 145313991
• Molecular Formula: C44H30N2O
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.24
• IUPAC Name: 10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene]
• SMILES: Cc1cccc(N2c3cc4c(cc3C3C=CC=CC32)Oc2ccccc2C42c3ccccc3-n3c4ccccc4c4cccc2c43)c1
• InChI: InChI=1S/C44H30N2O/c1-27-12-10-13-28(24-27)45-37-20-6-3-15-30(37)32-25-42-36(26-40(32)45)44(34-18-5-9-23-41(34)47-42)33-17-4-8-22-39(33)46-38-21-7-2-14-29(38)31-16-11-19-35(44)43(31)46/h2-26,30,37H,1H3
• InChIKey: KREBQQSIDPHILR-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene]?

The IUPAC name of 10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene] (CID 145313991) is 10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene].

What is the SMILES notation for 10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene]?

The canonical SMILES for 10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene] is Cc1cccc(N2c3cc4c(cc3C3C=CC=CC32)Oc2ccccc2C42c3ccccc3-n3c4ccccc4c4cccc2c43)c1.

What is the InChIKey of 10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene]?

The InChIKey is KREBQQSIDPHILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2O/c1-27-12-10-13-28(24-27)45-37-20-6-3-15-30(37)32-25-42-36(26-40(32)45)44(34-18-5-9-23-41(34)47-42)33-17-4-8-22-39(33)46-38-21-7-2-14-29(38)31-16-11-19-35(44)43(31)46/h2-26,30,37H,1H3.

What are the key properties of 10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene]?

10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene] has a molecular weight of 602.74 g/mol, XLogP of 10.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene] is sourced from PubChem (CID 145313991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).