N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide

C74H48N8O2 — CID 129229532

About N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide

N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide (PubChem CID 129229532) has the molecular formula C74H48N8O2 and a molecular weight of 1081.25 g/mol. Its IUPAC name is N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide.

Molecular Properties

• Compound Name: N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide
• PubChem CID: 129229532
• Molecular Formula: C74H48N8O2
• Molecular Weight: 1081.25 g/mol
• Exact Mass: 1080.39
• IUPAC Name: N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide
• SMILES: [H]/N=C(\N=C(/Nn1c2cccc3oc4ccccc4c4cccc1c4c32)c1ccccc1)c1ccc(-c2cccc(-c3cccc(/C(=N\C(=N\[H])c4ccc5ccccc5c4)Nn4c5cccc6oc7ccccc7c7cccc4c7c65)c3)c2)cc1
• InChI: InChI=1S/C74H48N8O2/c75-71(77-73(48-17-2-1-3-18-48)79-81-59-28-12-26-57-55-24-6-8-32-63(55)83-65-34-14-30-61(81)69(65)67(57)59)47-39-36-46(37-40-47)50-20-10-21-51(42-50)52-22-11-23-54(44-52)74(78-72(76)53-41-38-45-16-4-5-19-49(45)43-53)80-82-60-29-13-27-58-56-25-7-9-33-64(56)84-66-35-15-31-62(82)70(66)68(58)60/h1-44H,(H2,75,77,79)(H2,76,78,80)
• InChIKey: YELHJTCVJVHDEB-UHFFFAOYSA-N
• XLogP: 18.22
• TPSA: 132.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.25
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide?

The IUPAC name of N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide (CID 129229532) is N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide.

What is the SMILES notation for N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide?

The canonical SMILES for N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide is [H]/N=C(\N=C(/Nn1c2cccc3oc4ccccc4c4cccc1c4c32)c1ccccc1)c1ccc(-c2cccc(-c3cccc(/C(=N\C(=N\[H])c4ccc5ccccc5c4)Nn4c5cccc6oc7ccccc7c7cccc4c7c65)c3)c2)cc1.

What is the InChIKey of N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide?

The InChIKey is YELHJTCVJVHDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H48N8O2/c75-71(77-73(48-17-2-1-3-18-48)79-81-59-28-12-26-57-55-24-6-8-32-63(55)83-65-34-14-30-61(81)69(65)67(57)59)47-39-36-46(37-40-47)50-20-10-21-51(42-50)52-22-11-23-54(44-52)74(78-72(76)53-41-38-45-16-4-5-19-49(45)43-53)80-82-60-29-13-27-58-56-25-7-9-33-64(56)84-66-35-15-31-62(82)70(66)68(58)60/h1-44H,(H2,75,77,79)(H2,76,78,80).

What are the key properties of N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide?

N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide has a molecular weight of 1081.25 g/mol, XLogP of 18.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-[3-[3-[4-[N-[(12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-ylamino)-phenylmethylidene]carbamimidoyl]phenyl]phenyl]phenyl]methylidene]naphthalene-2-carboximidamide is sourced from PubChem (CID 129229532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).