2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene

About 2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene

2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene (PubChem CID 170651943) has the molecular formula C58H37N3 and a molecular weight of 775.96 g/mol. Its IUPAC name is 2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene.

Molecular Properties

Compound Name	2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene
PubChem CID	170651943
Molecular Formula	C58H37N3
Molecular Weight	775.96 g/mol
Exact Mass	775.30
IUPAC Name	2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene
SMILES	c1ccc2cc(-n3c4cccc(c4)c4cccc(c4)n(-c4cccc5c6ccccc6n(-c6cccc7ccccc67)c45)c4ccc5ccc6ccc3cc6c5c4)ccc2c1
InChI	InChI=1S/C58H37N3/c1-2-13-42-33-47(30-27-38(42)11-1)59-45-17-7-15-43(34-45)44-16-8-18-46(35-44)60(49-32-29-41-26-25-40-28-31-48(59)36-53(40)54(41)37-49)57-24-10-21-52-51-20-5-6-22-56(51)61(58(52)57)55-23-9-14-39-12-3-4-19-50(39)55/h1-37H
InChIKey	KHKMVHVGDOKYBJ-UHFFFAOYSA-N
XLogP	15.56
TPSA	14.79 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.96
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene?

The IUPAC name of 2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene (CID 170651943) is 2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene.

What is the SMILES notation for 2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene?

The canonical SMILES for 2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene is c1ccc2cc(-n3c4cccc(c4)c4cccc(c4)n(-c4cccc5c6ccccc6n(-c6cccc7ccccc67)c45)c4ccc5ccc6ccc3cc6c5c4)ccc2c1.

What is the InChIKey of 2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene?

The InChIKey is KHKMVHVGDOKYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3/c1-2-13-42-33-47(30-27-38(42)11-1)59-45-17-7-15-43(34-45)44-16-8-18-46(35-44)60(49-32-29-41-26-25-40-28-31-48(59)36-53(40)54(41)37-49)57-24-10-21-52-51-20-5-6-22-56(51)61(58(52)57)55-23-9-14-39-12-3-4-19-50(39)55/h1-37H.

What are the key properties of 2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene?

2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene has a molecular weight of 775.96 g/mol, XLogP of 15.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene is sourced from PubChem (CID 170651943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).