CID 158813700

C172H119N3 — CID 158813700

About CID 158813700

CID 158813700 (PubChem CID 158813700) has the molecular formula C172H119N3 and a molecular weight of 2227.86 g/mol.

Molecular Properties

• Compound Name: CID 158813700
• PubChem CID: 158813700
• Molecular Formula: C172H119N3
• Molecular Weight: 2227.86 g/mol
• Exact Mass: 2225.94
• IUPAC Name: —
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc21.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc1
• InChI: InChI=1S/2C65H45N.C42H29N/c1-63(2)51-25-10-6-21-46(51)49-40-39-45(41-60(49)63)66(44-37-35-43(36-38-44)42-19-4-3-5-20-42)61-34-18-33-59-62(61)50-24-9-13-28-54(50)65(59)57-31-16-14-29-55(57)64(56-30-15-17-32-58(56)65)52-26-11-7-22-47(52)48-23-8-12-27-53(48)64;1-63(2)53-24-10-6-20-47(53)51-38-36-45(40-61(51)63)66(44-34-32-43(33-35-44)42-18-4-3-5-19-42)46-37-39-52-50-23-9-13-27-56(50)65(62(52)41-46)59-30-16-14-28-57(59)64(58-29-15-17-31-60(58)65)54-25-11-7-21-48(54)49-22-8-12-26-55(49)64;1-3-11-30(12-4-1)32-19-23-34(24-20-32)43(35-25-21-33(22-26-35)31-13-5-2-6-14-31)36-27-28-41-39-17-8-7-15-37(39)38-16-9-10-18-40(38)42(41)29-36/h2*3-41H,1-2H3;1-29H
• InChIKey: IUZRSBFBZLOIQB-UHFFFAOYSA-N
• XLogP: 44.29
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2227.86
LogP ≤ 5	44.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158813700?

The IUPAC name of CID 158813700 (CID 158813700) is not available.

What is the SMILES notation for CID 158813700?

The canonical SMILES for CID 158813700 is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc21.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc1.

What is the InChIKey of CID 158813700?

The InChIKey is IUZRSBFBZLOIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C65H45N.C42H29N/c1-63(2)51-25-10-6-21-46(51)49-40-39-45(41-60(49)63)66(44-37-35-43(36-38-44)42-19-4-3-5-20-42)61-34-18-33-59-62(61)50-24-9-13-28-54(50)65(59)57-31-16-14-29-55(57)64(56-30-15-17-32-58(56)65)52-26-11-7-22-47(52)48-23-8-12-27-53(48)64;1-63(2)53-24-10-6-20-47(53)51-38-36-45(40-61(51)63)66(44-34-32-43(33-35-44)42-18-4-3-5-19-42)46-37-39-52-50-23-9-13-27-56(50)65(62(52)41-46)59-30-16-14-28-57(59)64(58-29-15-17-31-60(58)65)54-25-11-7-21-48(54)49-22-8-12-26-55(49)64;1-3-11-30(12-4-1)32-19-23-34(24-20-32)43(35-25-21-33(22-26-35)31-13-5-2-6-14-31)36-27-28-41-39-17-8-7-15-37(39)38-16-9-10-18-40(38)42(41)29-36/h2*3-41H,1-2H3;1-29H.

What are the key properties of CID 158813700?

CID 158813700 has a molecular weight of 2227.86 g/mol, XLogP of 44.29, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158813700 is sourced from PubChem (CID 158813700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).