(2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

About (2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

(2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 100817543) has the molecular formula C34H24Br2N4O4 and a molecular weight of 712.40 g/mol. Its IUPAC name is (2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

Compound Name	(2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
PubChem CID	100817543
Molecular Formula	C34H24Br2N4O4
Molecular Weight	712.40 g/mol
Exact Mass	710.02
IUPAC Name	(2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILES	O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)N1[C@@H](c3ccc(Br)cc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3N1[C@@H]2c1ccc(Br)cc1
InChI	InChI=1S/C34H24Br2N4O4/c35-21-15-11-19(12-16-21)27-25-29(33(43)37(31(25)41)23-7-3-1-4-8-23)39-28(20-13-17-22(36)18-14-20)26-30(40(27)39)34(44)38(32(26)42)24-9-5-2-6-10-24/h1-18,25-30H/t25-,26-,27-,28+,29+,30-/m0/s1
InChIKey	CYNRIIOQMQHGRG-BJSMOIIYSA-N
XLogP	5.66
TPSA	81.24 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.40
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The IUPAC name of (2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 100817543) is (2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

What is the SMILES notation for (2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The canonical SMILES for (2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)N1[C@@H](c3ccc(Br)cc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3N1[C@@H]2c1ccc(Br)cc1.

What is the InChIKey of (2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The InChIKey is CYNRIIOQMQHGRG-BJSMOIIYSA-N. The full InChI is InChI=1S/C34H24Br2N4O4/c35-21-15-11-19(12-16-21)27-25-29(33(43)37(31(25)41)23-7-3-1-4-8-23)39-28(20-13-17-22(36)18-14-20)26-30(40(27)39)34(44)38(32(26)42)24-9-5-2-6-10-24/h1-18,25-30H/t25-,26-,27-,28+,29+,30-/m0/s1.

What are the key properties of (2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

(2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 712.40 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S,7S,9R,13S,14R)-7,14-bis(4-bromophenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 100817543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).