benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine

C52H31N5 — CID 138752409

About benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine

benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine (PubChem CID 138752409) has the molecular formula C52H31N5 and a molecular weight of 725.86 g/mol. Its IUPAC name is benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine.

Molecular Properties

• Compound Name: benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine
• PubChem CID: 138752409
• Molecular Formula: C52H31N5
• Molecular Weight: 725.86 g/mol
• Exact Mass: 725.26
• IUPAC Name: benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine
• SMILES: [H]/N=C(/c1ccccc1/C(=N/[H])n1c2ccccc2c2c3c4ccc5ccccc5c4n4c5ccccc5c(cc21)c34)n1c2ccccc2c2c3ccccc3ccc21
• InChI: InChI=1S/C52H31N5/c53-51(55-42-23-11-8-20-37(42)46-32-15-3-1-13-30(32)26-28-44(46)55)35-18-5-6-19-36(35)52(54)56-43-24-12-9-21-38(43)47-45(56)29-40-34-17-7-10-22-41(34)57-49-33-16-4-2-14-31(33)25-27-39(49)48(47)50(40)57/h1-29,53-54H/b53-51-,54-52-
• InChIKey: YLMLHDUJLIAAOA-XXMGNTHJSA-N
• XLogP: 13.11
• TPSA: 61.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.86
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine?

The IUPAC name of benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine (CID 138752409) is benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine.

What is the SMILES notation for benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine?

The canonical SMILES for benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine is [H]/N=C(/c1ccccc1/C(=N/[H])n1c2ccccc2c2c3c4ccc5ccccc5c4n4c5ccccc5c(cc21)c34)n1c2ccccc2c2c3ccccc3ccc21.

What is the InChIKey of benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine?

The InChIKey is YLMLHDUJLIAAOA-XXMGNTHJSA-N. The full InChI is InChI=1S/C52H31N5/c53-51(55-42-23-11-8-20-37(42)46-32-15-3-1-13-30(32)26-28-44(46)55)35-18-5-6-19-36(35)52(54)56-43-24-12-9-21-38(43)47-45(56)29-40-34-17-7-10-22-41(34)57-49-33-16-4-2-14-31(33)25-27-39(49)48(47)50(40)57/h1-29,53-54H/b53-51-,54-52-.

What are the key properties of benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine?

benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine has a molecular weight of 725.86 g/mol, XLogP of 13.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine is sourced from PubChem (CID 138752409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).