CID 102176792

C107H35N5 — CID 102176792

IUPAC—

SMILESCN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73C1c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1

InChIInChI=1S/C107H35N5/c1-112-29-106-100-92-84-74-64-56-48-46-47-50-54-52(48)60-68-62(54)72-66-58(50)59-51(47)55-53-49(46)57(56)65-71-61(53)69-63(55)73-67(59)77-76(66)88-82(72)90-80(68)86(78(84)70(60)64)94(100)96(90)102-98(88)99-89(77)83(73)91-81(69)87-79(71)85(75(65)74)93(92)101(106)95(87)97(91)103(99)107(102,106)105(112)34-28-41-44(32-18-10-4-11-19-32)39-25-24-37(109-39)42(30-14-6-2-7-15-30)35-22-23-36(108-35)43(31-16-8-3-9-17-31)38-26-27-40(110-38)45(104(34)111-41)33-20-12-5-13-21-33/h2-28,105,108,111H,29H2,1H3/b42-35-,42-37-,43-36-,43-38-,44-39-,44-41-,45-40-,104-45-

InChIKeyOMIMFEUPIYEFRU-JCFKXUSESA-N

MW1390.49 g/mol

LogP27.62

Rot. Bonds5

About CID 102176792

CID 102176792 (PubChem CID 102176792) has the molecular formula C107H35N5 and a molecular weight of 1390.49 g/mol.

Molecular Properties

Compound Name	CID 102176792
PubChem CID	102176792
Molecular Formula	C107H35N5
Molecular Weight	1390.49 g/mol
Exact Mass	1389.29
IUPAC Name	—
SMILES	CN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73C1c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1
InChI	InChI=1S/C107H35N5/c1-112-29-106-100-92-84-74-64-56-48-46-47-50-54-52(48)60-68-62(54)72-66-58(50)59-51(47)55-53-49(46)57(56)65-71-61(53)69-63(55)73-67(59)77-76(66)88-82(72)90-80(68)86(78(84)70(60)64)94(100)96(90)102-98(88)99-89(77)83(73)91-81(69)87-79(71)85(75(65)74)93(92)101(106)95(87)97(91)103(99)107(102,106)105(112)34-28-41-44(32-18-10-4-11-19-32)39-25-24-37(109-39)42(30-14-6-2-7-15-30)35-22-23-36(108-35)43(31-16-8-3-9-17-31)38-26-27-40(110-38)45(104(34)111-41)33-20-12-5-13-21-33/h2-28,105,108,111H,29H2,1H3/b42-35-,42-37-,43-36-,43-38-,44-39-,44-41-,45-40-,104-45-
InChIKey	OMIMFEUPIYEFRU-JCFKXUSESA-N
XLogP	27.62
TPSA	60.60 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1390.49
LogP ≤ 5	27.62
H-Bond Donors ≤ 5	2
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 CID 102176792?

The IUPAC name of CID 102176792 (CID 102176792) is not available.

What is the SMILES notation for CID 102176792?

The canonical SMILES for CID 102176792 is CN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73C1c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1.

What is the InChIKey of CID 102176792?

The InChIKey is OMIMFEUPIYEFRU-JCFKXUSESA-N. The full InChI is InChI=1S/C107H35N5/c1-112-29-106-100-92-84-74-64-56-48-46-47-50-54-52(48)60-68-62(54)72-66-58(50)59-51(47)55-53-49(46)57(56)65-71-61(53)69-63(55)73-67(59)77-76(66)88-82(72)90-80(68)86(78(84)70(60)64)94(100)96(90)102-98(88)99-89(77)83(73)91-81(69)87-79(71)85(75(65)74)93(92)101(106)95(87)97(91)103(99)107(102,106)105(112)34-28-41-44(32-18-10-4-11-19-32)39-25-24-37(109-39)42(30-14-6-2-7-15-30)35-22-23-36(108-35)43(31-16-8-3-9-17-31)38-26-27-40(110-38)45(104(34)111-41)33-20-12-5-13-21-33/h2-28,105,108,111H,29H2,1H3/b42-35-,42-37-,43-36-,43-38-,44-39-,44-41-,45-40-,104-45-.

What are the key properties of CID 102176792?

CID 102176792 has a molecular weight of 1390.49 g/mol, XLogP of 27.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 102176792 is sourced from PubChem (CID 102176792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).