4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole

C41H27NO — CID 165103646

About 4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole

4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole (PubChem CID 165103646) has the molecular formula C41H27NO and a molecular weight of 549.67 g/mol. Its IUPAC name is 4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole.

Molecular Properties

• Compound Name: 4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole
• PubChem CID: 165103646
• Molecular Formula: C41H27NO
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.21
• IUPAC Name: 4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole
• SMILES: CC12C=CC=CC1N(c1ccc3cc4oc5c(ccc6c7ccccc7c7ccccc7c65)c4cc3c1)c1ccccc12
• InChI: InChI=1S/C41H27NO/c1-41-21-9-8-16-38(41)42(36-15-7-6-14-35(36)41)27-18-17-25-24-37-34(23-26(25)22-27)33-20-19-32-30-12-3-2-10-28(30)29-11-4-5-13-31(29)39(32)40(33)43-37/h2-24,38H,1H3
• InChIKey: YTODQCDOAKKWML-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole?

The IUPAC name of 4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole (CID 165103646) is 4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole.

What is the SMILES notation for 4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole?

The canonical SMILES for 4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole is CC12C=CC=CC1N(c1ccc3cc4oc5c(ccc6c7ccccc7c7ccccc7c65)c4cc3c1)c1ccccc12.

What is the InChIKey of 4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole?

The InChIKey is YTODQCDOAKKWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27NO/c1-41-21-9-8-16-38(41)42(36-15-7-6-14-35(36)41)27-18-17-25-24-37-34(23-26(25)22-27)33-20-19-32-30-12-3-2-10-28(30)29-11-4-5-13-31(29)39(32)40(33)43-37/h2-24,38H,1H3.

What are the key properties of 4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole?

4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole has a molecular weight of 549.67 g/mol, XLogP of 11.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole is sourced from PubChem (CID 165103646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).