CID 139263147

C107H47N9 — CID 139263147

About CID 139263147

CID 139263147 (PubChem CID 139263147) has the molecular formula C107H47N9 and a molecular weight of 1458.62 g/mol.

Molecular Properties

• Compound Name: CID 139263147
• PubChem CID: 139263147
• Molecular Formula: C107H47N9
• Molecular Weight: 1458.62 g/mol
• Exact Mass: 1457.40
• IUPAC Name: —
• SMILES: CN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C1c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(C(C)(C)C)c41)-c1cc(C(C)(C)C)ccc1-3)c1cccc(C(C)(C)C)c21
• InChI: InChI=1S/C107H47N9/c1-103(2,3)25-18-20-27-31(22-25)100-109-95(27)108-97-28-13-11-15-32(104(4,5)6)34(28)101(113-97)112-96-26-19-17-24(21-30(26)99(110-96)111-98-29-14-12-16-33(105(7,8)9)35(29)102(114-98)115-100)94-107-92-85-77-65-57-48-39-37-36-38-42(39)51-58-56-47(38)49-45-40(36)43-44-41(37)46-50(48)63(65)71-69-55(46)53(44)61-60-52(43)54(45)68-70-62(49)64(56)76-78-66(58)67(59(51)57)79(77)88(92)87(78)90-83(76)81(70)84-74(68)72(60)80-73(61)75(69)86(82(71)85)93(107)89(80)91(84)106(90,107)23-116(94)10/h11-22,94H,23H2,1-10H3,(H2,108,109,110,111,112,113,114,115)
• InChIKey: XRGSMQIHEZUTFM-UHFFFAOYSA-N
• XLogP: 27.06
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1458.62
LogP ≤ 5	27.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 139263147?

The IUPAC name of CID 139263147 (CID 139263147) is not available.

What is the SMILES notation for CID 139263147?

The canonical SMILES for CID 139263147 is CN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C1c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(C(C)(C)C)c41)-c1cc(C(C)(C)C)ccc1-3)c1cccc(C(C)(C)C)c21.

What is the InChIKey of CID 139263147?

The InChIKey is XRGSMQIHEZUTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H47N9/c1-103(2,3)25-18-20-27-31(22-25)100-109-95(27)108-97-28-13-11-15-32(104(4,5)6)34(28)101(113-97)112-96-26-19-17-24(21-30(26)99(110-96)111-98-29-14-12-16-33(105(7,8)9)35(29)102(114-98)115-100)94-107-92-85-77-65-57-48-39-37-36-38-42(39)51-58-56-47(38)49-45-40(36)43-44-41(37)46-50(48)63(65)71-69-55(46)53(44)61-60-52(43)54(45)68-70-62(49)64(56)76-78-66(58)67(59(51)57)79(77)88(92)87(78)90-83(76)81(70)84-74(68)72(60)80-73(61)75(69)86(82(71)85)93(107)89(80)91(84)106(90,107)23-116(94)10/h11-22,94H,23H2,1-10H3,(H2,108,109,110,111,112,113,114,115).

What are the key properties of CID 139263147?

CID 139263147 has a molecular weight of 1458.62 g/mol, XLogP of 27.06, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 139263147 is sourced from PubChem (CID 139263147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).