7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene

C34H16Br2N4 — CID 101445895

IUPAC7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
SMILESBrc1ccccc1-c1nc2ccc3c4ccc5nc(-c6ccccc6Br)nc6ccc(c7ccc(n1)c2c37)c4c56
InChIInChI=1S/C34H16Br2N4/c35-23-7-3-1-5-21(23)33-37-25-13-9-17-19-11-15-27-32-28(40-34(39-27)22-6-2-4-8-24(22)36)16-12-20(30(19)32)18-10-14-26(38-33)31(25)29(17)18/h1-16H
InChIKeyPYGHUKSNXYFKOR-UHFFFAOYSA-N
MW640.34 g/mol
LogP9.92
Rot. Bonds2

About 7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene

7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene (PubChem CID 101445895) has the molecular formula C34H16Br2N4 and a molecular weight of 640.34 g/mol. Its IUPAC name is 7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene.

Molecular Properties

Compound Name7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
PubChem CID101445895
Molecular FormulaC34H16Br2N4
Molecular Weight640.34 g/mol
Exact Mass637.97
IUPAC Name7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
SMILESBrc1ccccc1-c1nc2ccc3c4ccc5nc(-c6ccccc6Br)nc6ccc(c7ccc(n1)c2c37)c4c56
InChIInChI=1S/C34H16Br2N4/c35-23-7-3-1-5-21(23)33-37-25-13-9-17-19-11-15-27-32-28(40-34(39-27)22-6-2-4-8-24(22)36)16-12-20(30(19)32)18-10-14-26(38-33)31(25)29(17)18/h1-16H
InChIKeyPYGHUKSNXYFKOR-UHFFFAOYSA-N
XLogP9.92
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.34
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene with MolForge

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Related Compounds

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CID 456185
2,4-Diphenylbenzo(h)quinazoline
CID 3466745
1,3-Diaminonaphtho[2,3-f]quinazoline
CID 621415
Diaminonaphthoquinazoline, 25
CID 23648040
Diaminonaphthoquinazoline, 26
CID 23648041
6-bromo-N-(naphthalen-1-yl)-4-phenylquinazolin-2-amine
CID 2173830
2-(3-Bromophenyl)benzo[h]quinazolin-4-amine;hydrochloride
CID 177650258
2-(4-Bromophenyl)benzo[h]quinazolin-4-amine;hydrochloride
CID 177653342
6-[[2-(2-Naphthylmethyl)phenyl]methyl]quinazoline-2,4-diamine
CID 501280
2,4-Dinaphthalen-1-ylquinazoline
CID 139229549
2-Naphthalen-1-yl-4-phenylquinazoline
CID 13724848
4,6,7-trimethyl-N-(4-methyl-6-phenylpyrimidin-2-yl)quinazolin-2-amine
CID 631996

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
The IUPAC name of 7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene (CID 101445895) is 7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene.
What is the SMILES notation for 7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
The canonical SMILES for 7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene is Brc1ccccc1-c1nc2ccc3c4ccc5nc(-c6ccccc6Br)nc6ccc(c7ccc(n1)c2c37)c4c56.
What is the InChIKey of 7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
The InChIKey is PYGHUKSNXYFKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16Br2N4/c35-23-7-3-1-5-21(23)33-37-25-13-9-17-19-11-15-27-32-28(40-34(39-27)22-6-2-4-8-24(22)36)16-12-20(30(19)32)18-10-14-26(38-33)31(25)29(17)18/h1-16H.
What are the key properties of 7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene has a molecular weight of 640.34 g/mol, XLogP of 9.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene is sourced from PubChem (CID 101445895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).