[7-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)-17-oxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-15-ylidene]oxidanium

C56H35N2O3+ — CID 163713019

About [7-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)-17-oxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-15-ylidene]oxidanium

[7-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)-17-oxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-15-ylidene]oxidanium (PubChem CID 163713019) has the molecular formula C56H35N2O3+ and a molecular weight of 783.91 g/mol. Its IUPAC name is [7-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)-17-oxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-15-ylidene]oxidanium.

Molecular Properties

• Compound Name: [7-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)-17-oxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-15-ylidene]oxidanium
• PubChem CID: 163713019
• Molecular Formula: C56H35N2O3+
• Molecular Weight: 783.91 g/mol
• Exact Mass: 783.26
• IUPAC Name: [7-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)-17-oxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-15-ylidene]oxidanium
• SMILES: [H]/[O+]=C1\OC(=O)c2ccc3c4cccc5c(N(c6ccccc6)c6ccc(-c7ccc(N(c8ccccc8)c8cccc9ccccc89)cc7)cc6)ccc(c6ccc1c2c36)c54
• InChI: InChI=1S/C56H34N2O3/c59-55-48-31-29-45-43-18-10-19-47-51(34-33-44(52(43)47)46-30-32-49(56(60)61-55)54(48)53(45)46)58(39-15-5-2-6-16-39)41-27-23-36(24-28-41)35-21-25-40(26-22-35)57(38-13-3-1-4-14-38)50-20-9-12-37-11-7-8-17-42(37)50/h1-34H/p+1
• InChIKey: KKXZCORMJGENEX-UHFFFAOYSA-O
• XLogP: 14.52
• TPSA: 54.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.91
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)-17-oxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-15-ylidene]oxidanium?

The IUPAC name of [7-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)-17-oxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-15-ylidene]oxidanium (CID 163713019) is [7-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)-17-oxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-15-ylidene]oxidanium.

What is the SMILES notation for [7-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)-17-oxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-15-ylidene]oxidanium?

The canonical SMILES for [7-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)-17-oxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-15-ylidene]oxidanium is [H]/[O+]=C1\OC(=O)c2ccc3c4cccc5c(N(c6ccccc6)c6ccc(-c7ccc(N(c8ccccc8)c8cccc9ccccc89)cc7)cc6)ccc(c6ccc1c2c36)c54.

What is the InChIKey of [7-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)-17-oxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-15-ylidene]oxidanium?

The InChIKey is KKXZCORMJGENEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H34N2O3/c59-55-48-31-29-45-43-18-10-19-47-51(34-33-44(52(43)47)46-30-32-49(56(60)61-55)54(48)53(45)46)58(39-15-5-2-6-16-39)41-27-23-36(24-28-41)35-21-25-40(26-22-35)57(38-13-3-1-4-14-38)50-20-9-12-37-11-7-8-17-42(37)50/h1-34H/p+1.

What are the key properties of [7-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)-17-oxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-15-ylidene]oxidanium?

[7-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)-17-oxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-15-ylidene]oxidanium has a molecular weight of 783.91 g/mol, XLogP of 14.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino)-17-oxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-15-ylidene]oxidanium is sourced from PubChem (CID 163713019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).